2-chloro-1-(2-phenyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 237370
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H12ClNO/c17-10-14(19)15-12-8-4-5-9-13(12)18-16(15)11-6-2-1-3-7-11/h1-9,18H,10H2
• InChIKey: QXRBUGZOPDWQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06349004
• PubChem SID: 164293280
• PubChem CID: 2119872

CALCULATED PROPERTIES

• Acid pKa: 12.203429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7342255
• LogD (pH = 7.4): 3.7342196
• Log P: 3.7342255
• Molar Refractivity: 77.3142 cm^3
• Polarizability: 32.10959 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%