methyl 3-cyano-1H-indole-5-carboxylate

• ChemBase ID: 289712
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: O=C(c1cc2c([nH]cc2C#N)cc1)OC
• Canonical SMILES: COC(=O)c1cc2c(c[nH]c2cc1)C#N
• InChI: InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,1H3
• InChIKey: PAFUKZMNTQWTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1H-indole-5-carboxylate
• Synonyms: Methyl 3-cyano-1H-indole-5-carboxylate

Database IDs

• CAS Number: 194490-33-0
• PubChem SID: 180675243
• PubChem CID: 19603726

CALCULATED PROPERTIES

• Acid pKa: 13.301647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315809
• LogD (pH = 7.4): 1.9315804
• Log P: 1.931581
• Molar Refractivity: 54.8914 cm^3
• Polarizability: 21.78776 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%