1-{4-iodo-1H-pyrrolo[2,3-b]pyridin-1-yl}ethan-1-one

• ChemBase ID: 112982
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: n1(c2c(cc1)c(ccn2)I)C(=O)C
• Canonical SMILES: Ic1ccnc2c1ccn2C(=O)C
• InChI: InChI=1S/C9H7IN2O/c1-6(13)12-5-3-7-8(10)2-4-11-9(7)12/h2-5H,1H3
• InChIKey: SDDUGTXURCFAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-iodo-1H-pyrrolo[2,3-b]pyridin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-iodopyrrolo[2,3-b]pyridin-1-yl}ethanone
• Synonyms: 4-Iodo-1-acetyl-7-azaindole

Database IDs

• CAS Number: 443729-67-7
• PubChem SID: 162097591
• PubChem CID: 11266132

CALCULATED PROPERTIES

• Acid pKa: 19.824915
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4705496
• LogD (pH = 7.4): 1.470551
• Log P: 1.470551
• Molar Refractivity: 57.573 cm^3
• Polarizability: 22.87583 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 139 °C

Product Information

• Purity: >97%