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

• ChemBase ID: 224802
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c12n(cc(c1NC(=O)CC2C(C)C)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cc(c2c1C(CC(=O)N2)C(C)C)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-10(2)13-8-15(21)19-16-14(18(22)23)9-20(17(13)16)11-5-4-6-12(7-11)24-3/h4-7,9-10,13H,8H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: JBGCJDYLJZNEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280712
• PubChem CID: 52994392

CALCULATED PROPERTIES

• Acid pKa: 3.7425916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98501253
• LogD (pH = 7.4): -0.62331426
• Log P: 2.7448
• Molar Refractivity: 101.3104 cm^3
• Polarizability: 34.680073 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds