2-(6-methoxy-1H-indol-3-yl)acetonitrile

• ChemBase ID: 286794
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: N#CCc1c[nH]c2c1ccc(OC)c2
• Canonical SMILES: N#CCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3
• InChIKey: TXDMKKKJRXIVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methoxy-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(6-Methoxy-1H-indol-3-yl)acetonitrile

Database IDs

• CAS Number: 23084-35-7
• PubChem SID: 180672325
• PubChem CID: 785362

CALCULATED PROPERTIES

• Acid pKa: 14.339942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6100338
• LogD (pH = 7.4): 1.6100336
• Log P: 1.6100338
• Molar Refractivity: 53.8946 cm^3
• Polarizability: 21.58504 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%