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

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] pyrazine-2-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] pyrazine-2-carboxylate CAS Name: 2-pyrazinecarboxylic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] pyrazine-2-carboxylate Traditional Name: pyrazinic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H21N3O3 MolecularWeight: 363.40974

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O3/c1-15-12-18(16(2)24(15)11-8-17-6-4-3-5-7-17)20(25)14-27-21(26)19-13-22-9-10-23-19/h3-7,9-10,12-13H,8,11,14H2,1-2H3