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

• ChemBase ID: 223812
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O5/c1-28-17-10-6-9-14(21(17)29-2)15-11-18(25)23-19-16(22(26)27)12-24(20(15)19)13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: WYYIYCUDGOKNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279722
• PubChem CID: 49652507

CALCULATED PROPERTIES

• Acid pKa: 3.742016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2221535
• LogD (pH = 7.4): -0.38591006
• Log P: 2.9825
• Molar Refractivity: 118.719 cm^3
• Polarizability: 41.264175 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds