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

• ChemBase ID: 224247
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: c12n(cc(c1NC(=O)CC2c1ccc(cc1)O)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C21H18N2O5/c1-28-15-4-2-3-13(9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-5-7-14(24)8-6-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)(H,26,27)
• InChIKey: GNHYWXZGYLHBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280157
• PubChem CID: 51052232

CALCULATED PROPERTIES

• Acid pKa: 3.7420168
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1904113
• LogD (pH = 7.4): -0.42106912
• Log P: 2.9508
• Molar Refractivity: 114.2367 cm^3
• Polarizability: 39.3551 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds