2-(2-methoxyphenyl)-1-{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}ethan-1-one

• ChemBase ID: 126381
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: COc1ccccc1CC(=O)c1c2c(cccc2)n(c1)CC1CCCCN1C
• Canonical SMILES: COc1ccccc1CC(=O)c1cn(c2c1cccc2)CC1CCCCN1C
• InChI: InChI=1S/C24H28N2O2/c1-25-14-8-7-10-19(25)16-26-17-21(20-11-4-5-12-22(20)26)23(27)15-18-9-3-6-13-24(18)28-2/h3-6,9,11-13,17,19H,7-8,10,14-16H2,1-2H3
• InChIKey: AJSBNWAHEDVQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}ethan-1-one
• IUPAC Traditional name: cannabipiperidiethanone
• Synonyms: Cannabipiperidiethanone

Database IDs

• CAS Number: 1345970-43-5
• PubChem SID: 162220715
• PubChem CID: 53494930
• Chemspider ID: 27330303
• Wikipedia Title: Cannabipiperidiethanone

CALCULATED PROPERTIES

• Acid pKa: 13.44563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4738308
• LogD (pH = 7.4): 3.1947968
• Log P: 4.458778
• Molar Refractivity: 113.4604 cm^3
• Polarizability: 45.051506 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true