methyl 3-cyano-1H-indole-6-carboxylate

• ChemBase ID: 64736
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(c2c([nH]c1)cc(C(=O)OC)cc2)C#N
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2C#N
• InChI: InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-9-8(5-12)6-13-10(9)4-7/h2-4,6,13H,1H3
• InChIKey: YBZVEPCMUWGFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1H-indole-6-carboxylate
• Synonyms: Methyl 3-cyanoindole-6-carboxylate

Database IDs

• CAS Number: 1000576-51-1
• MDL Number: MFCD09878564
• PubChem SID: 162030475
• PubChem CID: 37819073

CALCULATED PROPERTIES

• Acid pKa: 12.084385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315809
• LogD (pH = 7.4): 1.9315723
• Log P: 1.931581
• Molar Refractivity: 54.8914 cm^3
• Polarizability: 21.79106 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%