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

• ChemBase ID: 225442
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C24H28N2O4/c1-28-19-5-3-18(4-6-19)24(10-13-30-14-11-24)23(27)25-12-9-17-16-26-22-8-7-20(29-2)15-21(17)22/h3-8,15-16,26H,9-14H2,1-2H3,(H,25,27)
• InChIKey: DGNRYHAJFFIOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281352
• PubChem CID: 56763643

CALCULATED PROPERTIES

• Acid pKa: 15.425351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1007655
• LogD (pH = 7.4): 3.1007657
• Log P: 3.1007657
• Molar Refractivity: 116.0898 cm^3
• Polarizability: 46.0611 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds