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

• ChemBase ID: 208341
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C\1(=C/C=N\c2cc(C(=O)O)ccc2)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: OC(=O)c1cccc(c1)/N=C\C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-20(2)16-9-4-5-10-17(16)22(3)18(20)11-12-21-15-8-6-7-14(13-15)19(23)24/h4-13H,1-3H3,(H,23,24)/b18-11-,21-12-
• InChIKey: LDMDQKOEGAASFX-OAMKOZAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264251
• PubChem CID: 1783565

CALCULATED PROPERTIES

• Acid pKa: 4.3836536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.045575
• LogD (pH = 7.4): 2.332763
• Log P: 3.0123415
• Molar Refractivity: 99.8206 cm^3
• Polarizability: 36.009693 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