2-chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 249357
• Molecular Formular: C16H11ClFNO
• Molecular Mass: 287.7160432
• Monoisotopic Mass: 287.05131988
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H11ClFNO/c17-9-14(20)15-12-3-1-2-4-13(12)19-16(15)10-5-7-11(18)8-6-10/h1-8,19H,9H2
• InChIKey: DOHGMVUWQOAZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone

Database IDs

• CAS Number: 70093-19-5
• MDL Number: MFCD06655733
• PubChem SID: 164305267
• PubChem CID: 4962309

CALCULATED PROPERTIES

• Acid pKa: 12.239193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8769274
• LogD (pH = 7.4): 3.8769221
• Log P: 3.8769276
• Molar Refractivity: 77.5306 cm^3
• Polarizability: 31.68505 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 4.353

Product Information

• Purity: 95%