1-[2-(2-bromophenyl)-1H-indol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 279595
• Molecular Formular: C16H11BrClNO
• Molecular Mass: 348.62164
• Monoisotopic Mass: 346.97125366
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1c(Br)cccc1
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccccc1Br
• InChI: InChI=1S/C16H11BrClNO/c17-12-7-3-1-5-10(12)16-15(14(20)9-18)11-6-2-4-8-13(11)19-16/h1-8,19H,9H2
• InChIKey: QANZCWJGFXMKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-bromophenyl)-1H-indol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[2-(2-bromophenyl)-1H-indol-3-yl]-2-chloroethanone
• Synonyms: 1-[2-(2-bromophenyl)-1H-indol-3-yl]-2-chloroethanone

Database IDs

• MDL Number: MFCD08444601
• PubChem SID: 164335505
• PubChem CID: 16228076

CALCULATED PROPERTIES

• Acid pKa: 11.996477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5029783
• LogD (pH = 7.4): 4.502969
• Log P: 4.5029783
• Molar Refractivity: 84.937 cm^3
• Polarizability: 34.689342 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.773

Product Information

• Purity: 95%