N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 216885
• Molecular Formular: C27H25FN2O4
• Molecular Mass: 460.4968032
• Monoisotopic Mass: 460.17983551
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)ccc(c3)F)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C27H25FN2O4/c1-13-16(4)33-25-15(3)26-20(10-19(13)25)14(2)21(27(32)34-26)11-24(31)29-8-7-17-12-30-23-6-5-18(28)9-22(17)23/h5-6,9-10,12,30H,7-8,11H2,1-4H3,(H,29,31)
• InChIKey: KDBUABKLRFZYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164272795
• PubChem CID: 16407058

CALCULATED PROPERTIES

• Acid pKa: 14.5370455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6594906
• LogD (pH = 7.4): 4.6594906
• Log P: 4.6594906
• Molar Refractivity: 127.9167 cm^3
• Polarizability: 50.2237 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds