Molecule ID: 126456435

IUPAC Name: (2S)-4-[2-[(2S)-2-carboxy-5,6-dioxo-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Description: The molecule is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. It is a member of orthoquinones, a tricarboxylic acid, an indoledione, an olefinic compound and a dihydropyridine. It derives from a betanidin.

SMILES: O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)O)=C1

SELFIES: [O][=C][Branch1][C][O][C][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][O][C][=C][N][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C@H1][Ring1][O][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -1.0