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

• ChemBase ID: 210361
• Molecular Formular: C31H28N2O7
• Molecular Mass: 540.56322
• Monoisotopic Mass: 540.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)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)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H28N2O7/c1-17-22-9-11-27(18(2)29(22)40-31(38)23(17)12-19-6-4-3-5-7-19)39-16-28(35)33-26(30(36)37)13-20-15-32-25-10-8-21(34)14-24(20)25/h3-11,14-15,26,32,34H,12-13,16H2,1-2H3,(H,33,35)(H,36,37)
• InChIKey: PBWZMQVDNXUXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266271
• PubChem CID: 4836564

CALCULATED PROPERTIES

• Acid pKa: 3.4480236
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7637932
• LogD (pH = 7.4): 1.4121473
• Log P: 4.8054147
• Molar Refractivity: 147.4565 cm^3
• Polarizability: 57.742054 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