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

• ChemBase ID: 279594
• Molecular Formular: C16H10Cl3NO
• Molecular Mass: 338.6157
• Monoisotopic Mass: 336.98279699
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H10Cl3NO/c17-8-14(21)15-11-3-1-2-4-13(11)20-16(15)10-6-5-9(18)7-12(10)19/h1-7,20H,8H2
• InChIKey: HNBWDJCSEPTKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444600
• PubChem SID: 164335504
• PubChem CID: 16228075

CALCULATED PROPERTIES

• Acid pKa: 11.943644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9423146
• LogD (pH = 7.4): 4.942304
• Log P: 4.942315
• Molar Refractivity: 86.9238 cm^3
• Polarizability: 35.770542 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.393

Product Information

• Purity: 95%