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

• ChemBase ID: 230952
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: c1(c(n(c2c1cccc2)C)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(c2ccccc2)n(c2c1cccc2)C
• InChI: InChI=1S/C17H14ClNO/c1-19-14-10-6-5-9-13(14)16(15(20)11-18)17(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChIKey: HOAGPQCXLQZDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04605790
• PubChem SID: 164286862
• PubChem CID: 2387018

CALCULATED PROPERTIES

• Acid pKa: 14.820529
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9579017
• LogD (pH = 7.4): 3.9579017
• Log P: 3.9579017
• Molar Refractivity: 82.2109 cm^3
• Polarizability: 33.87183 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%