3-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase ID: 173324
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1ccc2c(n1)NC(=O)C2C
• Canonical SMILES: O=C1Nc2c(C1C)cccn2
• InChI: InChI=1S/C8H8N2O/c1-5-6-3-2-4-9-7(6)10-8(5)11/h2-5H,1H3,(H,9,10,11)
• InChIKey: CBWBAYHNXLTJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 3-methyl-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 3-Methyl-1H-pyrrolo[2,3-b]pyridin-2(3H)-one; 3-Methyl-7-aza-2-oxindole; 3-Methyl 7-Azaoxindole

Database IDs

• PubChem SID: 164229234
• PubChem CID: 68301678

CALCULATED PROPERTIES

• Acid pKa: 11.764238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98331493
• LogD (pH = 7.4): 0.991695
• Log P: 0.9918216
• Molar Refractivity: 42.316 cm^3
• Polarizability: 15.426076 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M288695

An azaoxindole derivative as protein tyrosine kinase and protein serine/threonine kinase inhibitors.