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

• ChemBase ID: 224132
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1cc(OC)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1cccc(c1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H22N2O6/c1-29-14-6-4-5-13(9-14)16-11-20(26)24-21-17(23(27)28)12-25(22(16)21)18-10-15(30-2)7-8-19(18)31-3/h4-10,12,16H,11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: FIIJXTKVGKCWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280042
• PubChem CID: 51052118

CALCULATED PROPERTIES

• Acid pKa: 3.7418103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96925384
• LogD (pH = 7.4): -0.63871557
• Log P: 2.7298
• Molar Refractivity: 125.1822 cm^3
• Polarizability: 43.79934 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds