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

• ChemBase ID: 279599
• Molecular Formular: C16H11Cl2NO
• Molecular Mass: 304.17064
• Monoisotopic Mass: 303.02176934
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1c(Cl)cccc1
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C16H11Cl2NO/c17-9-14(20)15-11-6-2-4-8-13(11)19-16(15)10-5-1-3-7-12(10)18/h1-8,19H,9H2
• InChIKey: OTMCNKZPFDYQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444604
• PubChem SID: 164335509
• PubChem CID: 16228079

CALCULATED PROPERTIES

• Acid pKa: 11.944691
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.33827
• LogD (pH = 7.4): 4.338259
• Log P: 4.33827
• Molar Refractivity: 82.119 cm^3
• Polarizability: 33.92409 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.673

Product Information

• Purity: 95%