2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209053
• Molecular Formular: C30H25ClN2O7
• Molecular Mass: 560.9817
• Monoisotopic Mass: 560.13502883
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C30H25ClN2O7/c1-16-20-12-23(31)27(13-26(20)40-30(38)21(16)9-17-5-3-2-4-6-17)39-15-28(35)33-25(29(36)37)10-18-14-32-24-8-7-19(34)11-22(18)24/h2-8,11-14,25,32,34H,9-10,15H2,1H3,(H,33,35)(H,36,37)
• InChIKey: OQFGZEQHZYRULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264963
• PubChem CID: 4835094

CALCULATED PROPERTIES

• Acid pKa: 3.3642313
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7742636
• LogD (pH = 7.4): 1.4813505
• Log P: 4.896038
• Molar Refractivity: 147.2201 cm^3
• Polarizability: 57.87855 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds