6-amino-1-benzyl-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 280344
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: c12c(C(=O)CN2Cc2ccccc2)cc(c(n1)N)C#N
• Canonical SMILES: N#Cc1cc2C(=O)CN(c2nc1N)Cc1ccccc1
• InChI: InChI=1S/C15H12N4O/c16-7-11-6-12-13(20)9-19(15(12)18-14(11)17)8-10-4-2-1-3-5-10/h1-6H,8-9H2,(H2,17,18)
• InChIKey: NHPQUWGHWZAVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 6-amino-1-benzyl-3-oxo-2H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 6-amino-1-benzyl-3-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• MDL Number: MFCD09802245
• PubChem SID: 180665875
• PubChem CID: 25324141

CALCULATED PROPERTIES

• Acid pKa: 7.8680553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0612948
• LogD (pH = 7.4): 1.9361309
• Log P: 2.0631523
• Molar Refractivity: 77.835 cm^3
• Polarizability: 27.974422 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%