3-(7-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole

• ChemBase ID: 172030
• Molecular Formular: C24H22ClNO
• Molecular Mass: 375.89058
• Monoisotopic Mass: 375.13899201
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)c1c2c(ccc1)ccc(c2)Cl
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H22ClNO/c1-2-3-6-14-26-16-22(19-9-4-5-11-23(19)26)24(27)20-10-7-8-17-12-13-18(25)15-21(17)20/h4-5,7-13,15-16H,2-3,6,14H2,1H3
• InChIKey: ZFJGDZVHMJACQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC Traditional name: 3-(7-chloronaphthalene-1-carbonyl)-1-pentylindole
• Synonyms: (7-Chloro-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone; 7’-Chloro-JWH-018; JWH-398 7-Chloronaphthyl Isomer

Database IDs

• PubChem SID: 164227940
• PubChem CID: 71749661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.117026
• LogD (pH = 7.4): 7.117026
• Log P: 7.117026
• Molar Refractivity: 112.3463 cm^3
• Polarizability: 45.816097 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - J211910

JWH-398 7-Chloronaphthyl Isomer is a positional isomer of JWH-398. JWH-398 is a synthetic cannabimimetic indole derivative that acts as both a cannabinoid receptor CB1 and CB2 agonist.

REFERENCES

• Hudson, S. et al.: J. Anal. Toxicol., 34, 252 (2010)
• Hudson, S. et al.: Drug Test. Anal., 3, 466 (2010)