1-(1-pentyl-1H-indol-3-yl)-2-phenylethan-1-one

• ChemBase ID: 127949
• Molecular Formular: C21H23NO
• Molecular Mass: 305.41342
• Monoisotopic Mass: 305.17796436
• SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H23NO/c1-2-3-9-14-22-16-19(18-12-7-8-13-20(18)22)21(23)15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3
• InChIKey: AMCPOEOUXQWESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-pentyl-1H-indol-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(1-pentylindol-3-yl)-2-phenylethanone
• Synonyms: 1-(1-pentyl-1H-indol-3-yl)-2-phenylethanone; JWH-167

Database IDs

• CAS Number: 864445-37-4
• PubChem SID: 162222265
• PubChem CID: 44397502
• CHEMBL: 365878
• Chemspider ID: 23256084
• Wikipedia Title: JWH-167

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.456139
• LogD (pH = 7.4): 5.456139
• Log P: 5.456139
• Molar Refractivity: 95.6405 cm^3
• Polarizability: 38.113335 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 15.778126
• H Acceptors: 1
• H Donor: 0