N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide

• ChemBase ID: 226277
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1(CCOCC1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C23H26N2O3/c1-27-19-7-8-21-20(15-19)17(16-25-21)9-12-24-22(26)23(10-13-28-14-11-23)18-5-3-2-4-6-18/h2-8,15-16,25H,9-14H2,1H3,(H,24,26)
• InChIKey: WMAXERHIRHGSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164282187
• PubChem CID: 71692234

CALCULATED PROPERTIES

• Acid pKa: 15.570253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.258437
• LogD (pH = 7.4): 3.258437
• Log P: 3.258437
• Molar Refractivity: 109.6266 cm^3
• Polarizability: 43.55768 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds