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

• ChemBase ID: 213309
• Molecular Formular: C29H24N2O7
• Molecular Mass: 512.51006
• Monoisotopic Mass: 512.15835112
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H24N2O7/c1-36-19-8-6-17(7-9-19)12-26-28(33)22-11-10-20(14-25(22)38-26)37-16-27(32)31-24(29(34)35)13-18-15-30-23-5-3-2-4-21(18)23/h2-12,14-15,24,30H,13,16H2,1H3,(H,31,32)(H,34,35)/b26-12-/t24-/m0/s1
• InChIKey: MHSLAGSWIHPPLW-BVAFHZQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269219
• PubChem CID: 16404985

CALCULATED PROPERTIES

• Acid pKa: 3.434883
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5293037
• LogD (pH = 7.4): 0.18965222
• Log P: 3.5834844
• Molar Refractivity: 139.0602 cm^3
• Polarizability: 54.188023 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds