6-amino-1-(4-methoxyphenyl)-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 280343
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: c12c(C(=O)CN1c1ccc(cc1)OC)cc(c(n2)N)C#N
• Canonical SMILES: COc1ccc(cc1)N1CC(=O)c2c1nc(N)c(c2)C#N
• InChI: InChI=1S/C15H12N4O2/c1-21-11-4-2-10(3-5-11)19-8-13(20)12-6-9(7-16)14(17)18-15(12)19/h2-6H,8H2,1H3,(H2,17,18)
• InChIKey: WEWGQVHPFAPQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(4-methoxyphenyl)-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 6-amino-1-(4-methoxyphenyl)-3-oxo-2H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 6-amino-1-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• MDL Number: MFCD09802244
• PubChem SID: 180665874
• PubChem CID: 25324139

CALCULATED PROPERTIES

• Acid pKa: 7.5515485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7327305
• LogD (pH = 7.4): 1.505151
• Log P: 1.7365658
• Molar Refractivity: 78.6399 cm^3
• Polarizability: 28.656261 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%