2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 127955
• Molecular Formular: C21H22BrNO
• Molecular Mass: 384.30948
• Monoisotopic Mass: 383.08847633
• SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Br
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Br
• InChI: InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
• InChIKey: CGQRVOHECAULLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one
• Synonyms: JWH-249

Database IDs

• CAS Number: 864445-60-3
• PubChem SID: 162222271
• PubChem CID: 44397335
• CHEMBL: 363471
• Chemspider ID: 23253217
• Wikipedia Title: JWH-249

CALCULATED PROPERTIES

• Acid pKa: 13.5728855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2248917
• LogD (pH = 7.4): 6.224891
• Log P: 6.2248917
• Molar Refractivity: 103.2633 cm^3
• Polarizability: 40.63588 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false