1-butyl-2-[[4-(2-cyano-1-benzothiophen-3-yl)phenyl]-oxidanyl-methyl]indole-3-carboxylic acid

Systemtic Name: 1-butyl-2-[[4-(2-cyano-1-benzothiophen-3-yl)phenyl]-oxidanyl-methyl]indole-3-carboxylic acid Openeye Name: 1-butyl-2-[[4-(2-cyanobenzothiophen-3-yl)phenyl]-hydroxy-methyl]indole-3-carboxylic acid CAS Name: 1-butyl-2-[[4-(2-cyano-1-benzothiophen-3-yl)phenyl]-hydroxymethyl]-3-indolecarboxylic acid IUPAC Name: 1-butyl-2-[[4-(2-cyano-1-benzothiophen-3-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid Traditional Name: 1-butyl-2-[[4-(2-cyanobenzothiophen-3-yl)phenyl]-hydroxy-methyl]indole-3-carboxylic acid Formula: C29H24N2O3S MolecularWeight: 480.57746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=CC=CC=C2C(=C1C(C3=CC=C(C=C3)C4=C(SC5=CC=CC=C54)C#N)O)C(=O)O

Isomeric SMILES

CCCCN1C2=CC=CC=C2C(=C1C(C3=CC=C(C=C3)C4=C(SC5=CC=CC=C54)C#N)O)C(=O)O

InChI

InChI=1S/C29H24N2O3S/c1-2-3-16-31-22-10-6-4-8-20(22)26(29(33)34)27(31)28(32)19-14-12-18(13-15-19)25-21-9-5-7-11-23(21)35-24(25)17-30/h4-15,28,32H,2-3,16H2,1H3,(H,33,34)