3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 210592
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1c[nH]c3c1cc(O)cc3)cc(c2)C
• InChI: InChI=1S/C26H26N2O7/c1-3-4-15-10-24(31)35-22-8-14(2)7-21(25(15)22)34-13-23(30)28-20(26(32)33)9-16-12-27-19-6-5-17(29)11-18(16)19/h5-8,10-12,20,27,29H,3-4,9,13H2,1-2H3,(H,28,30)(H,32,33)
• InChIKey: SVQMTLWGUWEXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164266502
• PubChem CID: 4836829

CALCULATED PROPERTIES

• Acid pKa: 3.2914093
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5295869
• LogD (pH = 7.4): 0.2897227
• Log P: 3.720629
• Molar Refractivity: 127.6054 cm^3
• Polarizability: 50.007076 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds