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

• ChemBase ID: 88639
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: n1c2c(cc(c1)C#N)[nH]cc2C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1ncc(c2)C#N
• InChI: InChI=1S/C10H7N3O2/c1-15-10(14)7-5-12-8-2-6(3-11)4-13-9(7)8/h2,4-5,12H,1H3
• InChIKey: FYLPAWBXUUVQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959245-07-9
• PubChem SID: 162075560
• PubChem CID: 13939477

CALCULATED PROPERTIES

• Acid pKa: 10.246771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0997508
• LogD (pH = 7.4): 1.0991642
• Log P: 1.0997589
• Molar Refractivity: 52.3625 cm^3
• Polarizability: 20.916666 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