4-[[3-(2-methylpropanoyl)-2-(naphthalen-2-ylsulfanylmethyl)-5-phenylmethoxy-indol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[3-(2-methylpropanoyl)-2-(naphthalen-2-ylsulfanylmethyl)-5-phenylmethoxy-indol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-benzyloxy-3-(2-methylpropanoyl)-2-(2-naphthylsulfanylmethyl)indol-1-yl]methyl]benzoic acid CAS Name: 4-[[3-(2-methyl-1-oxopropyl)-2-[(2-naphthalenylthio)methyl]-5-phenylmethoxy-1-indolyl]methyl]benzoic acid IUPAC Name: 4-[[3-(2-methylpropanoyl)-2-(naphthalen-2-ylsulfanylmethyl)-5-phenylmethoxyindol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-benzoxy-3-isobutyryl-2-[(2-naphthylthio)methyl]indol-1-yl]methyl]benzoic acid Formula: C38H33NO4S MolecularWeight: 599.73792

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)C1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O)CSC5=CC6=CC=CC=C6C=C5

Isomeric SMILES

CC(C)C(=O)C1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O)CSC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C38H33NO4S/c1-25(2)37(40)36-33-21-31(43-23-27-8-4-3-5-9-27)17-19-34(33)39(22-26-12-14-29(15-13-26)38(41)42)35(36)24-44-32-18-16-28-10-6-7-11-30(28)20-32/h3-21,25H,22-24H2,1-2H3,(H,41,42)