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

• ChemBase ID: 120940
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1(c2c(c(c1)C=O)cccn2)Cc1ccccc1
• Canonical SMILES: O=Cc1cn(c2c1cccn2)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-11-13-10-17(9-12-5-2-1-3-6-12)15-14(13)7-4-8-16-15/h1-8,10-11H,9H2
• InChIKey: NDDGBIJCCYTIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1-benzylpyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 1-benzyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• PubChem SID: 162215293
• PubChem CID: 15214060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8775623
• LogD (pH = 7.4): 2.882387
• Log P: 2.882449
• Molar Refractivity: 71.0335 cm^3
• Polarizability: 27.254028 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true