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

• ChemBase ID: 224174
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1c(ccc(c1)OC)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1n(cc2C(=O)O)c1cc(OC)ccc1OC)OC
• InChI: InChI=1S/C24H24N2O7/c1-30-13-5-7-19(32-3)15(9-13)16-11-21(27)25-22-17(24(28)29)12-26(23(16)22)18-10-14(31-2)6-8-20(18)33-4/h5-10,12,16H,11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: WBNBKWVMCJHXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280084
• PubChem CID: 51052159

CALCULATED PROPERTIES

• Acid pKa: 3.7418025
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7165461
• LogD (pH = 7.4): -0.89141965
• Log P: 2.4771
• Molar Refractivity: 131.6454 cm^3
• Polarizability: 46.334538 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds