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

• ChemBase ID: 224216
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C22H20N2O5/c1-28-14-8-9-18(29-2)17(10-14)24-12-16(22(26)27)20-21(24)15(11-19(25)23-20)13-6-4-3-5-7-13/h3-10,12,15H,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: PAXHOVIRMBAOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280126
• PubChem CID: 51052201

CALCULATED PROPERTIES

• Acid pKa: 3.7418103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.221954
• LogD (pH = 7.4): -0.38601553
• Log P: 2.9825
• Molar Refractivity: 118.719 cm^3
• Polarizability: 41.268257 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