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

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-3-pyridinecarboxylic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H19BrN2O3 MolecularWeight: 427.29116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=CN=C3)Br

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=CN=C3)Br

InChI

InChI=1S/C21H19BrN2O3/c1-14-8-19(15(2)24(14)12-16-6-4-3-5-7-16)20(25)13-27-21(26)17-9-18(22)11-23-10-17/h3-11H,12-13H2,1-2H3