3-[[2-cyano-3-(2,5-dimethyl-1-pyridin-4-yl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-(2,5-dimethyl-1-pyridin-4-yl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(4-pyridyl)pyrrol-3-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-(2,5-dimethyl-1-pyridin-4-yl-3-pyrrolyl)-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(4-pyridyl)pyrrol-3-yl]acryloyl]amino]benzoic acid Formula: C22H18N4O3 MolecularWeight: 386.40332

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=NC=C2)C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1C2=CC=NC=C2)C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H18N4O3/c1-14-10-17(15(2)26(14)20-6-8-24-9-7-20)11-18(13-23)21(27)25-19-5-3-4-16(12-19)22(28)29/h3-12H,1-2H3,(H,25,27)(H,28,29)