[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl] 2-chloranylquinoline-4-carboxylate

Systemtic Name: [(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl] 2-chloranylquinoline-4-carboxylate Openeye Name: [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl] 2-chloroquinoline-4-carboxylate CAS Name: 2-chloro-4-quinolinecarboxylic acid [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate Traditional Name: 2-chlorocinchoninic acid [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H19ClN2O4 MolecularWeight: 398.83956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C(C)OC(=O)C2=CC(=NC3=CC=CC=C32)Cl

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)[C@H](C)OC(=O)C2=CC(=NC3=CC=CC=C32)Cl

InChI

InChI=1S/C21H19ClN2O4/c1-10-18(12(3)25)11(2)23-19(10)20(26)13(4)28-21(27)15-9-17(22)24-16-8-6-5-7-14(15)16/h5-9,13,23H,1-4H3/t13-/m0/s1