Molecule ID: 122391340

IUPAC Name: 3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioic acid

Description: The molecule is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.

SMILES: N=C(C(=O)O)C(c1c[nH]c2c(Cl)cccc12)C(C(=N)C(=O)O)c1c[nH]c2c(Cl)cccc12

SELFIES: [N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][P][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][=Branch1][C][=N][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]

InChI: InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32)

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 4.1