3-(4-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole

• ChemBase ID: 127958
• Molecular Formular: C24H22ClNO
• Molecular Mass: 375.89058
• Monoisotopic Mass: 375.13899201
• SMILES: c12ccccc1n(CCCCC)cc2C(=O)c1ccc(c2c1cccc2)Cl
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3
• InChIKey: IUWBHGFOHXVVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC Traditional name: 3-(4-chloronaphthalene-1-carbonyl)-1-pentylindole
• Synonyms: JWH-398; (4-Chloro-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone; JWH 398

Database IDs

• CAS Number: 1292765-18-4
• PubChem SID: 162222274
• PubChem CID: 57458928
• Wikipedia Title: JWH-398

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: 45.830883 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Illegal in Latvia

DETAILS

Toronto Research Chemicals - J211900

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)