1-acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 55886
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2c(c(c1)C=O)cccn2)C(=O)C
• Canonical SMILES: O=Cc1cn(c2c1cccn2)C(=O)C
• InChI: InChI=1S/C10H8N2O2/c1-7(14)12-5-8(6-13)9-3-2-4-11-10(9)12/h2-6H,1H3
• InChIKey: LWAZRVDLUPXTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1-acetylpyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 1-Acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde; 1-Acetyl-1H-pyrrolo[2,3-b]pyridine-3-carboxaldehyde; 1-Acetyl-3-formyl-7-azaindole

Database IDs

• CAS Number: 155819-07-1
• MDL Number: MFCD12027500
• PubChem SID: 162060649
• PubChem CID: 10419967

CALCULATED PROPERTIES

• Acid pKa: 19.742693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25410387
• LogD (pH = 7.4): 0.25410882
• Log P: 0.2541089
• Molar Refractivity: 50.7945 cm^3
• Polarizability: 19.614662 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false