3-(6-fluoro-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 257685
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c1(c[nH]c2c1ccc(c2)F)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C11H7FN2O/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7/h1-2,5-6,14H,3H2
• InChIKey: VZUVHCSNNJEKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-fluoro-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(6-fluoro-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(6-fluoro-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11106799
• PubChem SID: 164313595
• PubChem CID: 33729205

CALCULATED PROPERTIES

• Acid pKa: 8.421492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.722015
• LogD (pH = 7.4): 1.683092
• Log P: 1.7225345
• Molar Refractivity: 53.0871 cm^3
• Polarizability: 20.612206 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%