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

• ChemBase ID: 216299
• Molecular Formular: C28H29FN2O5
• Molecular Mass: 492.5386632
• Monoisotopic Mass: 492.20605026
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2c3c([nH]c2)ccc(c3)F)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C28H29FN2O5/c1-15-16(2)27(33)35-26-19-7-9-28(3,4)36-22(19)12-23(25(15)26)34-14-24(32)30-10-8-17-13-31-21-6-5-18(29)11-20(17)21/h5-6,11-13,31H,7-10,14H2,1-4H3,(H,30,32)
• InChIKey: SOPBLBDASAJOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272209
• PubChem CID: 16406691

CALCULATED PROPERTIES

• Acid pKa: 14.423537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.493886
• LogD (pH = 7.4): 4.493886
• Log P: 4.493886
• Molar Refractivity: 133.5557 cm^3
• Polarizability: 52.164783 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