3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 209631
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC(C(=O)O)Cc2c[nH]c3c2cc(O)cc3)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H26N2O7/c1-12-7-21(23-13(2)14(3)26(33)35-22(23)8-12)34-15(4)24(30)28-20(25(31)32)9-16-11-27-19-6-5-17(29)10-18(16)19/h5-8,10-11,15,20,27,29H,9H2,1-4H3,(H,28,30)(H,31,32)
• InChIKey: MMKYMEZOBIWZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164265541
• PubChem CID: 4835711

CALCULATED PROPERTIES

• Acid pKa: 3.345631
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.656301
• LogD (pH = 7.4): 0.37677753
• Log P: 3.7958064
• Molar Refractivity: 127.2544 cm^3
• Polarizability: 50.00682 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds