2-(2-methoxyphenyl)-1-[1-(2H11)pentyl-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 172028
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: c1ccc2c(c1)n(cc2C(=O)Cc1ccccc1OC)CCCCC
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
• InChIKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-[1-(^2H₁₁)pentyl-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-[1-(^2H₁₁)pentylindol-3-yl]ethanone
• Synonyms: 2-(2-Methoxyphenyl)-1-(1-(pentyl-d11)-1H-indol-3-yl)ethanone; JWH 250-d11

Database IDs

• CAS Number: 1346598-78-4
• PubChem SID: 164227938
• PubChem CID: 71749659

CALCULATED PROPERTIES

• Acid pKa: 13.449309
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2984676
• LogD (pH = 7.4): 5.298467
• Log P: 5.2984676
• Molar Refractivity: 102.1037 cm^3
• Polarizability: 40.664726 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Brown Solid
• Melting Point: 78-80°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - J211502

Labelled JWH 250 (J211500). A new class of cannabimimetic indoles. JWH 250 acts as cannabinoid receptor 2 agonist.

REFERENCES

• Eissenstat, M., et al.: J. Med. Chem., 38, 3094 (1995)
• Showalter, V., et al.: J. Pharmacol. Exp. Ther., 278, 989 (1995)
• Huffman, J., Bioorg. Med. Chem., 13, 89 (1995)