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

• ChemBase ID: 209092
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)cc(c2cc1)CC)C)C(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C25H24N2O7/c1-3-14-9-23(29)34-22-11-17(5-6-18(14)22)33-13(2)24(30)27-21(25(31)32)8-15-12-26-20-7-4-16(28)10-19(15)20/h4-7,9-13,21,26,28H,3,8H2,1-2H3,(H,27,30)(H,31,32)
• InChIKey: OTNUSLLCPRSWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265002
• PubChem CID: 4835138

CALCULATED PROPERTIES

• Acid pKa: 3.416764
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2598308
• LogD (pH = 7.4): -0.07021469
• Log P: 3.3314033
• Molar Refractivity: 122.4571 cm^3
• Polarizability: 48.243374 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds