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

• ChemBase ID: 209086
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c2c(oc(=O)c1)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)cc2C
• InChI: InChI=1S/C25H24N2O7/c1-12-6-20(23-13(2)8-22(29)34-21(23)7-12)33-14(3)24(30)27-19(25(31)32)9-15-11-26-18-5-4-16(28)10-17(15)18/h4-8,10-11,14,19,26,28H,9H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: RECFGSCXLBEPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264996
• PubChem CID: 4835128

CALCULATED PROPERTIES

• Acid pKa: 3.3471243
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2621732
• LogD (pH = 7.4): -0.018429365
• Log P: 3.400256
• Molar Refractivity: 122.8973 cm^3
• Polarizability: 48.17018 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