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

• ChemBase ID: 212603
• Molecular Formular: C31H28N2O9
• Molecular Mass: 572.56202
• Monoisotopic Mass: 572.17948049
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O9/c1-38-24-11-8-17(29(39-2)30(24)40-3)13-26-28(35)21-10-9-19(14-25(21)42-26)41-16-27(34)33-23(31(36)37)12-18-15-32-22-7-5-4-6-20(18)22/h4-11,13-15,23,32H,12,16H2,1-3H3,(H,33,34)(H,36,37)/b26-13-/t23-/m0/s1
• InChIKey: HNGNQFQJPOBLJE-WTQOLCSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268513
• PubChem CID: 16404556

CALCULATED PROPERTIES

• Acid pKa: 3.4348464
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.213926
• LogD (pH = 7.4): -0.12570028
• Log P: 3.268142
• Molar Refractivity: 151.9866 cm^3
• Polarizability: 59.253265 Å^3
• Polar Surface Area: 145.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds