3-(4-methoxynaphthalene-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]-1H-indole

• ChemBase ID: 127952
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: C1COCCN1CCn1cc(c2ccccc12)C(=O)c1c2ccccc2c(OC)cc1
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCN1CCOCC1
• InChI: InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3
• InChIKey: QWHSUXWDDKWTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxynaphthalene-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]-1H-indole
• IUPAC Traditional name: 3-(4-methoxynaphthalene-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]indole
• Synonyms: JWH-198

Database IDs

• CAS Number: 166599-76-4
• PubChem SID: 162222268
• PubChem CID: 10319620
• Wikipedia Title: JWH-198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3958132
• LogD (pH = 7.4): 4.3412433
• Log P: 4.3869863
• Molar Refractivity: 122.6237 cm^3
• Polarizability: 49.764442 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true