1-propyl-3-(4-propylnaphthalene-1-carbonyl)-1H-indole

• ChemBase ID: 172022
• Molecular Formular: C25H25NO
• Molecular Mass: 355.4721
• Monoisotopic Mass: 355.19361443
• SMILES: c1ccc2c(c1)c(cn2CCC)C(=O)c1c2c(c(cc1)CCC)cccc2
• Canonical SMILES: CCCc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCC
• InChI: InChI=1S/C25H25NO/c1-3-9-18-14-15-22(20-11-6-5-10-19(18)20)25(27)23-17-26(16-4-2)24-13-8-7-12-21(23)24/h5-8,10-15,17H,3-4,9,16H2,1-2H3
• InChIKey: BMOMWXXAVVSIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-3-(4-propylnaphthalene-1-carbonyl)-1H-indole
• IUPAC Traditional name: 1-propyl-3-(4-propylnaphthalene-1-carbonyl)indole
• Synonyms: (1-Propyl-1H-indol-3-yl)(4-propyl-1-naphthalenyl)methanone; JWH 180; JWH-180

Database IDs

• CAS Number: 824959-87-7
• PubChem SID: 164227932
• PubChem CID: 45266978

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: 45.83078 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - J211425

JWH-180 is a highly selective and potent synthetic CB1 and CB2 cannabinoid receptor agonist. JWH-180 has been detected in herbal blends sold as recreational drugs

REFERENCES

• Huffman, J.W.et al.: Bioorg. Med. Chem., 13, 89 (2005)
• Uchiyama, N., etal.: Forensic Sci. Int., 198, 31 (2005)
• Hudson, S. et al.: J. Anal. Toxicol., 34, 252 (2005)