3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 208771
• Molecular Formular: C28H26N2O7
• Molecular Mass: 502.51524
• Monoisotopic Mass: 502.17400118
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C28H26N2O7/c1-12-7-22-25(26-24(12)13(2)15(4)36-26)14(3)18(28(35)37-22)10-23(32)30-21(27(33)34)8-16-11-29-20-6-5-17(31)9-19(16)20/h5-7,9,11,21,29,31H,8,10H2,1-4H3,(H,30,32)(H,33,34)
• InChIKey: OBYZLSCQPKHJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164264681
• PubChem CID: 4834723

CALCULATED PROPERTIES

• Acid pKa: 4.104201
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4933918
• LogD (pH = 7.4): 0.8038713
• Log P: 3.9031632
• Molar Refractivity: 135.5111 cm^3
• Polarizability: 53.534077 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds