N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase ID: 223680
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(c(occc1=O)C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1c(=O)ccoc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O4/c1-12-18(16(21)7-9-23-12)24-11-17(22)19-8-6-13-10-20-15-5-3-2-4-14(13)15/h2-5,7,9-10,20H,6,8,11H2,1H3,(H,19,22)
• InChIKey: MHLHRZSDMZWSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279590
• PubChem CID: 49652408

CALCULATED PROPERTIES

• Acid pKa: 15.182281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6658684
• LogD (pH = 7.4): 1.6658684
• Log P: 1.6658684
• Molar Refractivity: 91.7308 cm^3
• Polarizability: 35.395145 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds