Indoles and derivatives
(-)-Esermethole, TRC
CAS: 65166-97-4 Molecular Formula: C14H20N2O Molecular Weight (g/mol): 232.32 Synonym: (3aS,8aR)-1,2,3,3a,8,8a-Hexahydro-5-methoxy-1,3a,8-trimethylpyrrolo[2,3-b]indole,(-)-Eseroline Methyl Ether,(-)-O-Methyleseroline,NSC 340070 SMILES: COc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Decaglycerin, TRC
CAS: 9041-07-0 Molecular Formula: C30H62O21 Molecular Weight (g/mol): 758.8 Synonym: Decaglycerol-Desmodur N100-Sorbitan Tristearate Copolymer,Great Oil DE 1 SMILES: C(C(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O)O)O)O)O)O
Melatonin, TRC
CAS: 73-31-4 Molecular Formula: C13 H16 N2 O2 Molecular Weight (g/mol): 232.28 Synonym: Melatonin,Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- (9CI, ACI),Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI, 8CI),N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide (ACI),3-(2-Acetamidoethyl)-5-methoxyindole,5-Methoxy-N-acetyltryptamine,Circadin,Melatol,Melatonine,Melaxen,Melovine,N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide,N-Acetyl-5-methoxytryptamine,NSC 113928,NSC 56423,Regulin,Slenyto IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide SMILES: COc1ccc2[nH]cc(CCNC(=O)C)c2c1
Porfiromycin, TRC
CAS: 801-52-5 Molecular Formula: C16 H20 N4 O5 Molecular Weight (g/mol): 348.35 Synonym: Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-1,5-dimethyl-, (1aS,8S,8aR,8bS)-,Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a-methoxy-1,5-dimethyl-, carbamate (ester) (8CI),Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-1,5-dimethyl-, [1aS-(1aα,8β,8aα,8bα)]-,ENT 50825,Methyl mitomycin C,Methylmitomycin,N-Methylmitomycin C,NCI 56410,NSC 56410,Porfiromycin,Porfiromycine,Regamycin,U 14743 SMILES: CO[C@@]12[C@H](COC(=O)N)C3=C(N1C[C@H]4[C@@H]2N4C)C(=O)C(=C(N)C3=O)C
Zolmitriptan, TRC
CAS: 139264-17-8 Molecular Formula: C16 H21 N3 O2 Molecular Weight (g/mol): 287.36 Synonym: Zolmitriptan,(4S)-4-[[3-[2-Dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxazolidin-2-one,(S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-2-oxazolidinone,311C90,Asco Top,BW 311C90,Xolnox,Zipton,Zomig,Zominat IUPAC Name: (4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one SMILES: CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
Bazedoxifene, TRC
CAS: 198481-32-2 Molecular Formula: C30 H34 N2 O3 Molecular Weight (g/mol): 470.6 Synonym: 1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-,1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol,Bazedoxifene,WAY 140424 IUPAC Name: 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol SMILES: OC=1C=CC(=CC1)C2=C(C3=CC(O)=CC=C3N2CC4=CC=C(OCCN5CCCCCC5)C=C4)C
Carvedilol, TRC
CAS: 72956-09-3 Molecular Formula: C24 H26 N2 O4 Molecular Weight (g/mol): 406.47 Synonym: Carvedilol,2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]- (9CI),(±)-Carvedilol,1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol,Artist,BM 14190,Carvediol,Coreg,DQ 2466,Dilatrend,Dimitone,Eucardic,Kredex,Querto,SKF 105517 IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol SMILES: COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23
Baeocystin, TRC
CAS: 21420-58-6 Molecular Formula: C11 H15 N2 O4 P Molecular Weight (g/mol): 270.222 Synonym: N-desmethyl Psilocybin,3-(2-(methylamino)ethyl)-1H-indol-4-yl, dihydrogen phosphate,1H-Indol-4-ol, 3-[2-(methylamino)ethyl]-, dihydrogen phosphate (ester) (9CI),Indol-4-ol, 3-[2-(methylamino)ethyl]-, dihydrogen phosphate (ester) (8CI),Baeocystin,Beocystin,[3-[2-(Methylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate,1H-Indol-4-ol, 3-[2-(methylamino)ethyl]-, 4-(dihydrogen phosphate),3-[2-(methylamino)ethyl]-1H-indol-4-ol 4-(dihydrogen phosphate) IUPAC Name: [3-[2-(methylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate SMILES: CNCCc1c[nH]c2cccc(OP(=O)(O)O)c12
Tryptophol, TRC
CAS: 526-55-6 Molecular Formula: C10H11NO Molecular Weight (g/mol): 161.2 Synonym: Indole-3-ethanol,2-(1H-Indol-3-yl)ethanol,2-(3-Indolyl)ethanol,3-(2-Hydroxyethyl)-1H-indole,3-(2-Hydroxyethyl)indole,3-(β-Hydroxyethyl)indole,IEA,NSC 3884,β-(3-Indole)ethanol; IUPAC Name: 2-(1H-indol-3-yl)ethanol SMILES: OCCC1=CNC2=C1C=CC=C2
Ramatroban, TRC
CAS: 116649-85-5 Molecular Formula: C21 H21 F N2 O4 S Molecular Weight (g/mol): 416.47 Synonym: (3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic Acid,BAY-u 3405,Baynas IUPAC Name: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid SMILES: OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4
Tryptamine, TRC
CAS: 61-54-1 Molecular Formula: C10 H12 N2 Molecular Weight (g/mol): 160.22 Synonym: Indole, 3-(2-aminoethyl)- (8CI),2-(1H-Indol-3-yl)ethan-1-amine,2-(1H-Indol-3-yl)ethanamine,2-(1H-Indol-3-yl)ethylamine,2-(3-Indolyl)ethylamine,3-(2-Aminoethyl)-1H-indole,3-(2-Aminoethyl)indole,3-Indoleethanamine,3-Indoleethylamine,NSC 165212,Tryptamin,Tryptamine,β-(3-Indolyl)ethylamine,1H-Indole-3-ethanamine IUPAC Name: 2-(1H-indol-3-yl)ethanamine SMILES: NCCc1c[nH]c2ccccc12
Meleagrin, TRC
CAS: 71751-77-4 Molecular Formula: C23 H23 N5 O4 Molecular Weight (g/mol): 433.46 Synonym: (3E,7aR,12aS)-7a-(1,1-Dimethyl-2-propenyl)-7a,12-dihydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione,[7aR-(3E,7aR*,12aS*)]-7a-(1,1-Dimethyl-2-propenyl)-7a,12-dihydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione,6-O-Demethyloxaline; SMILES: CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4\C(=C\c5cnc[nH]5)\C(=O)N[C@@]134)C(C)(C)C=C
Ondansetron, TRC
CAS: 99614-02-5 Molecular Formula: C18 H19 N3 O Molecular Weight (g/mol): 293.36 Synonym: Ondansetron,1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one,1,2,3,4-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-9H-carbazol-4-one,GR 38032,GR 38032X,Ondanles,Setron,Yatrox,Zofran,Zophren,Zudan IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one SMILES: Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C
Mitomycin A, TRC
CAS: 4055-39-4 Molecular Formula: C16 H19 N3 O6 Molecular Weight (g/mol): 349.34 Synonym: Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methyl-, (1aS,8S,8aR,8bS)-,Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-6,8a-dimethoxy-5-methyl-, carbamate (ester) (8CI),Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methyl-, [1aS-(1aα,8β,8aα,8bα)]-,Mitomycin A (7CI),(1aS,8S,8aR,8bS)-8-[[(Aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methylazirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,NSC 75986,Mitomycin Imp. B (EP) SMILES: COC1=C(C)C(=O)C2=C([C@@H](COC(=O)N)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O
Serotonin, TRC
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