3-[(4-methoxyphenyl)amino]-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase ID: 37045
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1cnc2c(c1)C(C(=O)N2)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1C(=O)Nc2c1cccn2
• InChI: InChI=1S/C14H13N3O2/c1-19-10-6-4-9(5-7-10)16-12-11-3-2-8-15-13(11)17-14(12)18/h2-8,12,16H,1H3,(H,15,17,18)
• InChIKey: RJVXBLIULYXXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 3-[(4-Methoxyphenyl)amino]-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one

Database IDs

• MDL Number: MFCD12028077
• PubChem SID: 161000352
• PubChem CID: 25220443

CALCULATED PROPERTIES

• Acid pKa: 11.47509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5340532
• LogD (pH = 7.4): 1.5404881
• Log P: 1.5406066
• Molar Refractivity: 73.5334 cm^3
• Polarizability: 26.834084 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false