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

• ChemBase ID: 224171
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: n1(c2c(c(c1)C(=O)O)NC(=O)CC2c1cc(O)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cc(c2c1C(CC(=O)N2)c1cccc(c1)O)C(=O)O)OC
• InChI: InChI=1S/C22H20N2O6/c1-29-14-6-7-18(30-2)17(9-14)24-11-16(22(27)28)20-21(24)15(10-19(26)23-20)12-4-3-5-13(25)8-12/h3-9,11,15,25H,10H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: CAAZEFSCASHMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280081
• PubChem CID: 51052156

CALCULATED PROPERTIES

• Acid pKa: 3.7418094
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.93750346
• LogD (pH = 7.4): -0.67439646
• Log P: 2.6981
• Molar Refractivity: 120.6999 cm^3
• Polarizability: 41.893276 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