3-(4-methoxybenzoyl)-1-(2H11)pentyl-1H-indole

• ChemBase ID: 177384
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: c1ccc2c(c1)n(cc2C(=O)c1ccc(cc1)OC)CCCCC
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3
• InChIKey: OZCYJKDWRUIFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)-1-(^2H₁₁)pentyl-1H-indole
• IUPAC Traditional name: 3-(4-methoxybenzoyl)-1-(^2H₁₁)pentylindole
• Synonyms: (4-Methoxyphenyl)[1-(pentyl-d11)-1H-indol-3-yl]methanone; RCS-4-d11

Database IDs

• PubChem SID: 164233294
• PubChem CID: 71751990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3658333
• LogD (pH = 7.4): 5.3658333
• Log P: 5.3658333
• Molar Refractivity: 97.5545 cm^3
• Polarizability: 38.986946 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R129202

Labelled RCS-4. It is a synthetic JWH 018 cannabinoid analog that has been identified as a component of several different ‘herbal incense’ products. The biological activity of RCS-4 has not been reported. Controlled substance.