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

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-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] 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H21BrN2O3 MolecularWeight: 441.31774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21BrN2O3/c1-15-10-20(16(2)25(15)9-8-17-6-4-3-5-7-17)21(26)14-28-22(27)18-11-19(23)13-24-12-18/h3-7,10-13H,8-9,14H2,1-2H3