ethyl 6-cyano-4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

Systemtic Name: ethyl 6-cyano-4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Openeye Name: ethyl 6-cyano-5-hydroxy-4-[[3-(hydroxymethyl)-1-piperidyl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate CAS Name: 6-cyano-5-hydroxy-4-[[3-(hydroxymethyl)-1-piperidinyl]methyl]-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 6-cyano-5-hydroxy-4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Traditional Name: 6-cyano-5-hydroxy-1-methyl-4-[(3-methylolpiperidino)methyl]-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester Formula: C27H31N3O4S MolecularWeight: 493.61774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C(=C(C(=C2)C#N)O)CN3CCCC(C3)CO)C)CSC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C(=C(C(=C2)C#N)O)CN3CCCC(C3)CO)C)CSC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O4S/c1-3-34-27(33)25-23(17-35-20-9-5-4-6-10-20)29(2)22-12-19(13-28)26(32)21(24(22)25)15-30-11-7-8-18(14-30)16-31/h4-6,9-10,12,18,31-32H,3,7-8,11,14-17H2,1-2H3