2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 218628
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O5/c1-23(2)11-19(27)22-18(26)9-15(10-20(22)30-23)29-13-21(28)24-8-7-14-12-25-17-6-4-3-5-16(14)17/h3-6,9-10,12,25-26H,7-8,11,13H2,1-2H3,(H,24,28)
• InChIKey: LADXIXJYFOPUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274538
• PubChem CID: 16408581

CALCULATED PROPERTIES

• Acid pKa: 9.876403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.204074
• LogD (pH = 7.4): 3.202656
• Log P: 3.204092
• Molar Refractivity: 111.823 cm^3
• Polarizability: 44.18584 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds