(2R)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 213199
• Molecular Formular: C30H26N2O8
• Molecular Mass: 542.53604
• Monoisotopic Mass: 542.1689158
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H26N2O8/c1-37-19-8-7-17(25(13-19)38-2)12-27-29(34)22-10-9-20(14-26(22)40-27)39-16-28(33)32-24(30(35)36)11-18-15-31-23-6-4-3-5-21(18)23/h3-10,12-15,24,31H,11,16H2,1-2H3,(H,32,33)(H,35,36)/b27-12-/t24-/m1/s1
• InChIKey: VQYNIUQUBMSBGG-BSLFRSELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164269109
• PubChem CID: 16404915

CALCULATED PROPERTIES

• Acid pKa: 3.434848
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.3715987
• LogD (pH = 7.4): 0.031971455
• Log P: 3.4258132
• Molar Refractivity: 145.5234 cm^3
• Polarizability: 56.71777 Å^3
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds