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

• ChemBase ID: 224350
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(c(=O)cc(oc1)CN1CCCCC1)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1coc(cc1=O)CN1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O4/c27-21-12-18(14-26-10-4-1-5-11-26)29-15-22(21)30-16-23(28)24-9-8-17-13-25-20-7-3-2-6-19(17)20/h2-3,6-7,12-13,15,25H,1,4-5,8-11,14,16H2,(H,24,28)
• InChIKey: QDBANFZGCXQZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280260
• PubChem CID: 51052313

CALCULATED PROPERTIES

• Acid pKa: 15.031606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53856206
• LogD (pH = 7.4): 1.9895531
• Log P: 2.178071
• Molar Refractivity: 117.1433 cm^3
• Polarizability: 45.4025 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds