methyl 3-cyano-1H-indole-4-carboxylate

• ChemBase ID: 76358
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: [nH]1c2cccc(c2c(c1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1c(C#N)c[nH]2
• InChI: InChI=1S/C11H8N2O2/c1-15-11(14)8-3-2-4-9-10(8)7(5-12)6-13-9/h2-4,6,13H,1H3
• InChIKey: NMPYJMZQCATEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1H-indole-4-carboxylate
• Synonyms: Methyl 3-cyano-1H-indole-4-carboxylate

Database IDs

• CAS Number: 939793-19-8
• PubChem SID: 162041264
• PubChem CID: 26370479

CALCULATED PROPERTIES

• Polarizability: 21.79359 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.050191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315809
• LogD (pH = 7.4): 1.9315716
• Log P: 1.931581
• Molar Refractivity: 54.8914 cm^3