7H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 169370
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1ccc2c([nH]1)ncc2C=O
• Canonical SMILES: O=Cc1cnc2c1ccc[nH]2
• InChI: InChI=1S/C8H6N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-5H,(H,9,10)
• InChIKey: KAIWRKYDYWYFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 7H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 7-Azaindole-3-carboxaldehyde; Pyrrolo[2,3-b]pyridine-3-carboxaldehyde; 3-Formyl-7-azaindole

Database IDs

• CAS Number: 4649-09-6
• PubChem SID: 162263502
• PubChem CID: 5372812

CALCULATED PROPERTIES

• Acid pKa: 11.539595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93426603
• LogD (pH = 7.4): 0.9342691
• Log P: 0.93429977
• Molar Refractivity: 41.5242 cm^3
• Polarizability: 15.867536 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F697200

A reagent used in the preparation of biologically active Azaindoles.

REFERENCES

• Bahekar, R., et al.: Bioorg. Med. Chem., 15, 6782 (2007)
• Khanfar, M., et al.: Eur. J. Med. Chem., 45, 5397 (2007)