3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentyl-1H-indole

• ChemBase ID: 127941
• Molecular Formular: C26H27NO2
• Molecular Mass: 385.49808
• Monoisotopic Mass: 385.20417911
• SMILES: CCCCCn1c(C)c(c2c1cccc2)C(=O)c1ccc(OC)c2c1cccc2
• Canonical SMILES: CCCCCn1c(C)c(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3
• InChIKey: CNTCHEBQQFICNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentyl-1H-indole
• IUPAC Traditional name: 3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentylindole
• Synonyms: (4-Methoxy-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone; JWH 098; 2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole; JWH-098

Database IDs

• CAS Number: 316189-74-9
• PubChem SID: 162222257
• PubChem CID: 45272116
• Wikipedia Title: JWH-098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5548716
• LogD (pH = 7.4): 6.5548716
• Log P: 6.5548716
• Molar Refractivity: 119.1544 cm^3
• Polarizability: 48.27679 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Class B (UK)

DETAILS

Toronto Research Chemicals - M320280

An indole-carbaldehyde derivative as cannabinoid receptor 2 agonist.

REFERENCES

• Gerard, C., et al.: Biochem. J., 279, 129 (1991)
• Kier, L., et al.: J. Med. Chem., 43, 302 (1991)
• Padgett, L., et al.: Life Sci., 77, 1767 (1991)