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

• ChemBase ID: 88643
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1c2c(cc(c1)C#N)n(c(c2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c(n1C)cc(cn2)C#N
• InChI: InChI=1S/C11H9N3O2/c1-14-9-3-7(5-12)6-13-8(9)4-10(14)11(15)16-2/h3-4,6H,1-2H3
• InChIKey: NSKMQRPJCROLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952182-34-2
• PubChem SID: 162075564
• PubChem CID: 45073288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2434173
• LogD (pH = 7.4): 1.2434359
• Log P: 1.2434361
• Molar Refractivity: 57.1367 cm^3
• Polarizability: 22.675209 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful