ethyl 6-bromanyl-4-(dimethylaminomethyl)-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-indole-3-carboxylate hydrate hydrochloride

Systemtic Name: ethyl 6-bromanyl-4-(dimethylaminomethyl)-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-indole-3-carboxylate hydrate hydrochloride Openeye Name: ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(p-tolylsulfanylmethyl)indole-3-carboxylate hydrate hydrochloride CAS Name: 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-3-indolecarboxylic acid ethyl ester hydrate hydrochloride IUPAC Name: ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]indole-3-carboxylate hydrate hydrochloride Traditional Name: 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-[(p-tolylthio)methyl]indole-3-carboxylic acid ethyl ester hydrate hydrochloride Formula: C23H30BrClN2O4S MolecularWeight: 545.9173

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C.O.Cl

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C.O.Cl

InChI

InChI=1S/C23H27BrN2O3S.ClH.H2O/c1-6-29-23(28)21-19(13-30-15-9-7-14(2)8-10-15)26(5)18-11-17(24)22(27)16(20(18)21)12-25(3)4;;/h7-11,27H,6,12-13H2,1-5H3;1H;1H2