N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 216394
• Molecular Formular: C27H27FN2O5
• Molecular Mass: 478.5120832
• Monoisotopic Mass: 478.19040019
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)F
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C27H27FN2O5/c1-15-10-24(32)34-26-18-6-8-27(2,3)35-21(18)12-22(25(15)26)33-14-23(31)29-9-7-16-13-30-20-5-4-17(28)11-19(16)20/h4-5,10-13,30H,6-9,14H2,1-3H3,(H,29,31)
• InChIKey: TVHUTAKVAVNOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272304
• PubChem CID: 16406748

CALCULATED PROPERTIES

• Acid pKa: 14.379355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0983357
• LogD (pH = 7.4): 4.0983357
• Log P: 4.0983357
• Molar Refractivity: 129.1986 cm^3
• Polarizability: 50.326763 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds