3-[[2-cyano-3-(2,5-dimethyl-1-quinolin-6-yl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-(2,5-dimethyl-1-quinolin-6-yl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(6-quinolyl)pyrrol-3-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(6-quinolinyl)-3-pyrrolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(6-quinolyl)pyrrol-3-yl]acryloyl]amino]benzoic acid Formula: C26H20N4O3 MolecularWeight: 436.462

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC3=C(C=C2)N=CC=C3)C)C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1C2=CC3=C(C=C2)N=CC=C3)C)C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C26H20N4O3/c1-16-11-20(17(2)30(16)23-8-9-24-18(14-23)6-4-10-28-24)12-21(15-27)25(31)29-22-7-3-5-19(13-22)26(32)33/h3-14H,1-2H3,(H,29,31)(H,32,33)