6-methoxy-1H-indole-3-carbonitrile

• ChemBase ID: 799829
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1c(c2ccc(cc2[nH]1)OC)C#N
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C#N
• InChI: InChI=1S/C10H8N2O/c1-13-8-2-3-9-7(5-11)6-12-10(9)4-8/h2-4,6,12H,1H3
• InChIKey: SLAJCUNVFURSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indole-3-carbonitrile
• IUPAC Traditional name: 6-methoxy-1H-indole-3-carbonitrile
• Synonyms: 6-methoxy-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 145692-57-5

CALCULATED PROPERTIES

• Acid pKa: 13.877584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7704327
• LogD (pH = 7.4): 1.7704326
• Log P: 1.7704327
• Molar Refractivity: 49.3293 cm^3
• Polarizability: 19.901985 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%