[(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 1H-indazole-3-carboxylate

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 1H-indazole-3-carboxylate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 1H-indazole-3-carboxylate CAS Name: 1H-indazole-3-carboxylic acid [(2S)-1-oxo-1-[4-(1-oxobutylamino)phenyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate Traditional Name: 1H-indazole-3-carboxylic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=NNC3=CC=CC=C32

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=NNC3=CC=CC=C32

InChI

InChI=1S/C21H21N3O4/c1-3-6-18(25)22-15-11-9-14(10-12-15)20(26)13(2)28-21(27)19-16-7-4-5-8-17(16)23-24-19/h4-5,7-13H,3,6H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1