N-{1H-pyrrolo[2,3-c]pyridin-5-yl}acetamide

• ChemBase ID: 294833
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: CC(=O)Nc1cc2c([nH]cc2)cn1
• Canonical SMILES: CC(=O)Nc1cc2cc[nH]c2cn1
• InChI: InChI=1S/C9H9N3O/c1-6(13)12-9-4-7-2-3-10-8(7)5-11-9/h2-5,10H,1H3,(H,11,12,13)
• InChIKey: MBKMHSQQCZNILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H-pyrrolo[2,3-c]pyridin-5-yl}acetamide
• IUPAC Traditional name: N-{1H-pyrrolo[2,3-c]pyridin-5-yl}acetamide
• Synonyms: N-(1H-Pyrrolo[2,3-c]pyridin-5-yl)acetamide

Database IDs

• CAS Number: 174610-11-8
• MDL Number: MFCD188N/A1N/A6N/A
• PubChem SID: 180680364
• PubChem CID: 18975304

CALCULATED PROPERTIES

• Acid pKa: 12.582409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65739995
• LogD (pH = 7.4): 0.68612033
• Log P: 0.6865033
• Molar Refractivity: 50.1641 cm^3
• Polarizability: 19.528656 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%