1-butyl-2-[(2-cyano-1-benzothiophen-3-yl)-phenyl-methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

Systemtic Name: 1-butyl-2-[(2-cyano-1-benzothiophen-3-yl)-phenyl-methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid Openeye Name: 1-butyl-2-[(2-cyanobenzothiophen-3-yl)-phenyl-methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid CAS Name: 1-butyl-2-[(2-cyano-1-benzothiophen-3-yl)-phenylmethyl]-3-pyrrolo[2,3-b]pyridinecarboxylic acid IUPAC Name: 1-butyl-2-[(2-cyano-1-benzothiophen-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid Traditional Name: 1-butyl-2-[(2-cyanobenzothiophen-3-yl)-phenyl-methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid Formula: C28H23N3O2S MolecularWeight: 465.56612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C2=C1N=CC=C2)C(=O)O)C(C3=CC=CC=C3)C4=C(SC5=CC=CC=C54)C#N

Isomeric SMILES

CCCCN1C(=C(C2=C1N=CC=C2)C(=O)O)C(C3=CC=CC=C3)C4=C(SC5=CC=CC=C54)C#N

InChI

InChI=1S/C28H23N3O2S/c1-2-3-16-31-26(25(28(32)33)20-13-9-15-30-27(20)31)23(18-10-5-4-6-11-18)24-19-12-7-8-14-21(19)34-22(24)17-29/h4-15,23H,2-3,16H2,1H3,(H,32,33)