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

• ChemBase ID: 223498
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O5/c1-28-17-9-8-13(10-18(17)29-2)15-11-19(25)23-20-16(22(26)27)12-24(21(15)20)14-6-4-3-5-7-14/h3-10,12,15H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: UYSWECJKELNYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279408
• PubChem CID: 49652269

CALCULATED PROPERTIES

• Acid pKa: 3.742024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2221612
• LogD (pH = 7.4): -0.385906
• Log P: 2.9825
• Molar Refractivity: 118.719 cm^3
• Polarizability: 41.26399 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