[2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] pyridine-3-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] pyridine-3-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] pyridine-3-carboxylate Traditional Name: nicotinic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H22N2O3 MolecularWeight: 362.42168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CN=CC=C3

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CN=CC=C3

InChI

InChI=1S/C22H22N2O3/c1-16-13-20(17(2)24(16)12-10-18-7-4-3-5-8-18)21(25)15-27-22(26)19-9-6-11-23-14-19/h3-9,11,13-14H,10,12,15H2,1-2H3