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

• ChemBase ID: 279598
• Molecular Formular: C16H11Cl2NO
• Molecular Mass: 304.17064
• Monoisotopic Mass: 303.02176934
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H11Cl2NO/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: JDFSKBCDFHOQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444603
• PubChem SID: 164335508
• PubChem CID: 16228078

CALCULATED PROPERTIES

• Acid pKa: 12.200396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.33827
• LogD (pH = 7.4): 4.3382645
• Log P: 4.33827
• Molar Refractivity: 82.119 cm^3
• Polarizability: 33.910297 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.923

Product Information

• Purity: 95%