methyl 6-cyano-1H-indole-2-carboxylate

• ChemBase ID: 35956
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1c(cc2[nH]c(cc2c1)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)C#N
• InChI: InChI=1S/C11H8N2O2/c1-15-11(14)10-5-8-3-2-7(6-12)4-9(8)13-10/h2-5,13H,1H3
• InChIKey: VDOVWALYWVUEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyano-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-cyano-1H-indole-2-carboxylate
• Synonyms: Methyl 6-cyano-1H-indole-2-carboxylate

Database IDs

• CAS Number: 104291-83-0
• MDL Number: MFCD07375393
• PubChem SID: 160999263
• PubChem CID: 7141888

CALCULATED PROPERTIES

• Acid pKa: 10.499524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8515782
• LogD (pH = 7.4): 1.8512791
• Log P: 1.851582
• Molar Refractivity: 54.7689 cm^3
• Polarizability: 21.791882 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: 95+%