methyl 6-cyano-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 88632
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: n1c2c(cc(c1)C#N)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cn2)C#N
• InChI: InChI=1S/C10H7N3O2/c1-15-10(14)9-3-7-8(13-9)2-6(4-11)5-12-7/h2-3,5,13H,1H3
• InChIKey: ZPCPBWZYUIPQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyano-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-cyano-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 6-cyano-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 6-cyano-4-azaindole-2-carboxylate

Database IDs

• CAS Number: 942206-36-2
• PubChem SID: 162075554
• PubChem CID: 44784924

CALCULATED PROPERTIES

• Acid pKa: 9.137046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0196514
• LogD (pH = 7.4): 1.0128489
• Log P: 1.01976
• Molar Refractivity: 52.24 cm^3
• Polarizability: 20.915968 Å^3
• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant