ethyl 6-bromanyl-1-methyl-5-[2-oxidanyl-3-[4-(phenylmethyl)piperazin-1-yl]propoxy]-2-(phenylsulfanylmethyl)indole-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-1-methyl-5-[2-oxidanyl-3-[4-(phenylmethyl)piperazin-1-yl]propoxy]-2-(phenylsulfanylmethyl)indole-3-carboxylate Openeye Name: ethyl 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxy-propoxy]-6-bromo-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate CAS Name: 6-bromo-5-[2-hydroxy-3-[4-(phenylmethyl)-1-piperazinyl]propoxy]-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-6-bromo-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Traditional Name: 5-[3-(4-benzylpiperazino)-2-hydroxy-propoxy]-6-bromo-1-methyl-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester Formula: C33H38BrN3O4S MolecularWeight: 652.64152

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OCC(CN3CCN(CC3)CC4=CC=CC=C4)O)Br)C)CSC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OCC(CN3CCN(CC3)CC4=CC=CC=C4)O)Br)C)CSC5=CC=CC=C5

InChI

InChI=1S/C33H38BrN3O4S/c1-3-40-33(39)32-27-18-31(28(34)19-29(27)35(2)30(32)23-42-26-12-8-5-9-13-26)41-22-25(38)21-37-16-14-36(15-17-37)20-24-10-6-4-7-11-24/h4-13,18-19,25,38H,3,14-17,20-23H2,1-2H3