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

• ChemBase ID: 127951
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: c1cccc2c1c(ccc2C)C(=O)c1c2ccccc2n(c1)CCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)C)c1cn(c2c1cccc2)CCN1CCOCC1
• InChI: InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3
• InChIKey: ICKWPPYMDARCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylnaphthalene-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]-1H-indole
• IUPAC Traditional name: 3-(4-methylnaphthalene-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]indole
• Synonyms: JWH-193

Database IDs

• CAS Number: 133438-58-1
• PubChem SID: 162222267
• PubChem CID: 10250276
• Wikipedia Title: JWH-193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.066982
• LogD (pH = 7.4): 5.0123444
• Log P: 5.0580792
• Molar Refractivity: 121.2017 cm^3
• Polarizability: 49.05871 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false