1-(2,5-dimethoxyphenyl)-7-[4-(methoxycarbonyl)phenyl]-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

• ChemBase ID: 224178
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccc(C(=O)OC)cc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)C(=O)OC)C(=O)O)OC
• InChI: InChI=1S/C24H22N2O7/c1-31-15-8-9-19(32-2)18(10-15)26-12-17(23(28)29)21-22(26)16(11-20(27)25-21)13-4-6-14(7-5-13)24(30)33-3/h4-10,12,16H,11H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: GKVBENWYUOHBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-7-[4-(methoxycarbonyl)phenyl]-5-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-7-[4-(methoxycarbonyl)phenyl]-5-oxo-4H,6H,7H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164280088
• PubChem CID: 51052163

CALCULATED PROPERTIES

• Acid pKa: 3.7418103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3695539
• LogD (pH = 7.4): -0.23841552
• Log P: 3.1301
• Molar Refractivity: 130.7443 cm^3
• Polarizability: 45.72529 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds