2-{3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide

• ChemBase ID: 121089
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(c2c(c(c1)C=O)cccn2)CC(=O)N
• Canonical SMILES: O=Cc1cn(c2c1cccn2)CC(=O)N
• InChI: InChI=1S/C10H9N3O2/c11-9(15)5-13-4-7(6-14)8-2-1-3-12-10(8)13/h1-4,6H,5H2,(H2,11,15)
• InChIKey: LGXKVRLRUNJPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-formylpyrrolo[2,3-b]pyridin-1-yl}acetamide
• Synonyms: 2-(3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetamide

Database IDs

• PubChem SID: 162215442
• PubChem CID: 56723923

CALCULATED PROPERTIES

• Acid pKa: 15.655394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17545033
• LogD (pH = 7.4): -0.17104003
• Log P: -0.17098346
• Molar Refractivity: 54.3277 cm^3
• Polarizability: 20.779144 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true