N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxo-4H-pyran-3-yl]oxy}acetamide

• ChemBase ID: 225590
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: c1(c(=O)cc(oc1)CN1CCOCC1)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1coc(cc1=O)CN1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O5/c26-20-11-17(13-25-7-9-28-10-8-25)29-14-21(20)30-15-22(27)23-6-5-16-12-24-19-4-2-1-3-18(16)19/h1-4,11-12,14,24H,5-10,13,15H2,(H,23,27)
• InChIKey: FFPAZDUAKJJOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxo-4H-pyran-3-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy}acetamide

Database IDs

• PubChem SID: 164281500
• PubChem CID: 71753375

CALCULATED PROPERTIES

• Acid pKa: 15.031606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0028168
• LogD (pH = 7.4): 1.1076894
• Log P: 1.1092045
• Molar Refractivity: 114.0758 cm^3
• Polarizability: 44.25614 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds