2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209942
• Molecular Formular: C31H23FN2O7
• Molecular Mass: 554.5219232
• Monoisotopic Mass: 554.14892931
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C31H23FN2O7/c1-15-20-10-23-24(16-2-4-18(32)5-3-16)14-40-27(23)12-28(20)41-31(39)21(15)11-29(36)34-26(30(37)38)8-17-13-33-25-7-6-19(35)9-22(17)25/h2-7,9-10,12-14,26,33,35H,8,11H2,1H3,(H,34,36)(H,37,38)
• InChIKey: FJAXGKQBOOMNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265852
• PubChem CID: 4836063

CALCULATED PROPERTIES

• Acid pKa: 3.4612098
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4377131
• LogD (pH = 7.4): 1.0770755
• Log P: 4.4666862
• Molar Refractivity: 145.6316 cm^3
• Polarizability: 58.83663 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds