4-[(Z)-{2-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}amino]benzoic acid

• ChemBase ID: 209385
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C\1(=C/C=N\c2ccc(C(=O)O)cc2)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: OC(=O)c1ccc(cc1)/N=C\C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-20(2)16-6-4-5-7-17(16)22(3)18(20)12-13-21-15-10-8-14(9-11-15)19(23)24/h4-13H,1-3H3,(H,23,24)/b18-12-,21-13-
• InChIKey: KGGNWESWHZLPMI-YLNLGVMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(Z)-{2-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}amino]benzoic acid
• IUPAC Traditional name: 4-[(Z)-{2-[(2Z)-1,3,3-trimethylindol-2-ylidene]ethylidene}amino]benzoic acid

Database IDs

• PubChem SID: 164265295
• PubChem CID: 1572692

CALCULATED PROPERTIES

• Acid pKa: 3.5345635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0460079
• LogD (pH = 7.4): 2.4337733
• Log P: 3.0499156
• Molar Refractivity: 99.8206 cm^3
• Polarizability: 36.009624 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds