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

• ChemBase ID: 127946
• Molecular Formular: C26H27NO
• Molecular Mass: 369.49868
• Monoisotopic Mass: 369.20926449
• SMILES: c1cccc2c1c(ccc2C)C(=O)c1c2ccccc2n(c1C)CCCCC
• Canonical SMILES: CCCCCn1c(C)c(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24(23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3
• InChIKey: JTJAMXUOXJGSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(4-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC Traditional name: 2-methyl-3-(4-methylnaphthalene-1-carbonyl)-1-pentylindole
• Synonyms: JWH-149

Database IDs

• CAS Number: 548461-82-1
• PubChem SID: 162222262
• PubChem CID: 45267820
• Wikipedia Title: JWH-149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.225964
• LogD (pH = 7.4): 7.225964
• Log P: 7.225964
• Molar Refractivity: 117.7324 cm^3
• Polarizability: 47.59249 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false