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

• ChemBase ID: 216641
• Molecular Formular: C28H27FN2O4
• Molecular Mass: 474.5233832
• Monoisotopic Mass: 474.19548557
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1c3c([nH]c1)ccc(c3)F)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C28H27FN2O4/c1-14-17(4)34-26-16(3)27-22(12-21(14)26)15(2)20(28(33)35-27)6-8-25(32)30-10-9-18-13-31-24-7-5-19(29)11-23(18)24/h5,7,11-13,31H,6,8-10H2,1-4H3,(H,30,32)
• InChIKey: DJABJAKPIXOJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272551
• PubChem CID: 16406901

CALCULATED PROPERTIES

• Acid pKa: 14.819945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1040587
• LogD (pH = 7.4): 5.1040597
• Log P: 5.1040597
• Molar Refractivity: 132.5177 cm^3
• Polarizability: 52.065998 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds