methyl 3-cyano-1H-indole-7-carboxylate

• ChemBase ID: 289756
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: O=C(c1cccc2c1[nH]cc2C#N)OC
• Canonical SMILES: COC(=O)c1cccc2c1[nH]cc2C#N
• InChI: InChI=1S/C11H8N2O2/c1-15-11(14)9-4-2-3-8-7(5-12)6-13-10(8)9/h2-4,6,13H,1H3
• InChIKey: GXGCVEVNRZWNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1H-indole-7-carboxylate
• Synonyms: Methyl 3-cyano-1H-indole-7-carboxylate

Database IDs

• CAS Number: 443144-24-9
• PubChem SID: 180675287
• PubChem CID: 11356098

CALCULATED PROPERTIES

• Acid pKa: 11.978792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315808
• LogD (pH = 7.4): 1.9315699
• Log P: 1.931581
• Molar Refractivity: 54.8914 cm^3
• Polarizability: 21.792137 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%