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

• ChemBase ID: 279596
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C17H14ClNO/c1-11-6-8-12(9-7-11)17-16(15(20)10-18)13-4-2-3-5-14(13)19-17/h2-9,19H,10H2,1H3
• InChIKey: GSXFQXBOVBGOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444602
• PubChem SID: 164335506
• PubChem CID: 16228077

CALCULATED PROPERTIES

• Acid pKa: 12.247916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.247647
• LogD (pH = 7.4): 4.2476416
• Log P: 4.247647
• Molar Refractivity: 82.3554 cm^3
• Polarizability: 33.87373 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.689

Product Information

• Purity: 95%