1-[2-(4-tert-butylphenyl)-1H-indol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 279600
• Molecular Formular: C20H20ClNO
• Molecular Mass: 325.8319
• Monoisotopic Mass: 325.12334195
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H20ClNO/c1-20(2,3)14-10-8-13(9-11-14)19-18(17(23)12-21)15-6-4-5-7-16(15)22-19/h4-11,22H,12H2,1-3H3
• InChIKey: KAEPSFZLGDBSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-tert-butylphenyl)-1H-indol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[2-(4-tert-butylphenyl)-1H-indol-3-yl]-2-chloroethanone
• Synonyms: 1-[2-(4-tert-butylphenyl)-1H-indol-3-yl]-2-chloroethanone

Database IDs

• MDL Number: MFCD08444605
• PubChem SID: 164335510
• PubChem CID: 16228080

CALCULATED PROPERTIES

• Acid pKa: 12.2371235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2792816
• LogD (pH = 7.4): 5.2792764
• Log P: 5.279282
• Molar Refractivity: 95.9801 cm^3
• Polarizability: 39.41252 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.016

Product Information

• Purity: 95%