3-(3-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole

• ChemBase ID: 172019
• Molecular Formular: C25H25NO
• Molecular Mass: 355.4721
• Monoisotopic Mass: 355.19361443
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)c1c2c(cc(c1)C)cccc2
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1cc(C)cc2c1cccc2
• InChI: InChI=1S/C25H25NO/c1-3-4-9-14-26-17-23(21-12-7-8-13-24(21)26)25(27)22-16-18(2)15-19-10-5-6-11-20(19)22/h5-8,10-13,15-17H,3-4,9,14H2,1-2H3
• InChIKey: AWAISCZQPNYSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC Traditional name: 3-(3-methylnaphthalene-1-carbonyl)-1-pentylindole
• Synonyms: (3-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone; 3’-Methyl-JWH-018; JWH-122 3-Methylnaphthyl Isomer

Database IDs

• PubChem SID: 164227929
• PubChem CID: 71749653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.026403
• LogD (pH = 7.4): 7.026403
• Log P: 7.026403
• Molar Refractivity: 112.5827 cm^3
• Polarizability: 45.83101 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - J211405

JWH-122 3-Methylnaphthyl Isomer is a positional isomer of JWH-122 (P283620), an analgesic chemical which acts as a cannabinoid agonist at the CB1 and CB2 receptors.

REFERENCES

• Rituparna, S., et al.: Lett. Drug Des. Discov., 6, 599 (2009)
• De Freitas, G., et al.: Eur. J. Med. Chem., 44, 2482 (2009)