2-{2-[(3-ethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209882
• Molecular Formular: C27H28N2O7
• Molecular Mass: 492.52042
• Monoisotopic Mass: 492.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C27H28N2O7/c1-5-18-13(2)19-7-9-23(14(3)24(19)36-27(18)34)35-15(4)25(31)29-22(26(32)33)10-16-12-28-21-8-6-17(30)11-20(16)21/h6-9,11-12,15,22,28,30H,5,10H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: FXNWWLOBYBKRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-ethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265792
• PubChem CID: 4835962

CALCULATED PROPERTIES

• Acid pKa: 3.5036051
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2521293
• LogD (pH = 7.4): 0.863069
• Log P: 4.240375
• Molar Refractivity: 131.8554 cm^3
• Polarizability: 51.844242 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