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

• ChemBase ID: 224108
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: c12n(cc(c1NC(=O)CC2c1cc(c(c(c1)OC)O)OC)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1cc(OC)c(c(c1)OC)O)C(=O)O
• InChI: InChI=1S/C23H22N2O7/c1-30-14-6-4-5-13(9-14)25-11-16(23(28)29)20-21(25)15(10-19(26)24-20)12-7-17(31-2)22(27)18(8-12)32-3/h4-9,11,15,27H,10H2,1-3H3,(H,24,26)(H,28,29)
• InChIKey: TUCWRZZQZXPKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280018
• PubChem CID: 46948777

CALCULATED PROPERTIES

• Acid pKa: 3.742016
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.68499064
• LogD (pH = 7.4): -0.92807513
• Log P: 2.4454
• Molar Refractivity: 127.1631 cm^3
• Polarizability: 44.43059 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds