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

• ChemBase ID: 223632
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c12c(c(cn1c1ccccc1)C(=O)O)NC(=O)CC2c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)Nc2c1n(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O6/c1-29-16-8-12(9-17(30-2)21(16)26)14-10-18(25)23-19-15(22(27)28)11-24(20(14)19)13-6-4-3-5-7-13/h3-9,11,14,26H,10H2,1-2H3,(H,23,25)(H,27,28)
• InChIKey: MMXUPCUNBNZGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279542
• PubChem CID: 49652374

CALCULATED PROPERTIES

• Acid pKa: 3.7420225
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.937697
• LogD (pH = 7.4): -0.6753718
• Log P: 2.6981
• Molar Refractivity: 120.6999 cm^3
• Polarizability: 41.891243 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds