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

Systemtic Name: 1-butyl-2-[[4-(2-cyanothiophen-3-yl)phenyl]-oxidanyl-methyl]indole-3-carboxylic acid Openeye Name: 1-butyl-2-[[4-(2-cyano-3-thienyl)phenyl]-hydroxy-methyl]indole-3-carboxylic acid CAS Name: 1-butyl-2-[[4-(2-cyano-3-thiophenyl)phenyl]-hydroxymethyl]-3-indolecarboxylic acid IUPAC Name: 1-butyl-2-[[4-(2-cyanothiophen-3-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid Traditional Name: 1-butyl-2-[[4-(2-cyano-3-thienyl)phenyl]-hydroxy-methyl]indole-3-carboxylic acid Formula: C25H22N2O3S MolecularWeight: 430.51878

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H22N2O3S/c1-2-3-13-27-20-7-5-4-6-19(20)22(25(29)30)23(27)24(28)17-10-8-16(9-11-17)18-12-14-31-21(18)15-26/h4-12,14,24,28H,2-3,13H2,1H3,(H,29,30)