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

• ChemBase ID: 211030
• Molecular Formular: C26H20N2O7
• Molecular Mass: 472.4462
• Monoisotopic Mass: 472.12705099
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C26H20N2O7/c29-24(28-21(26(31)32)10-15-13-27-20-6-2-1-5-18(15)20)14-34-17-7-8-19-22(11-17)35-23(25(19)30)12-16-4-3-9-33-16/h1-9,11-13,21,27H,10,14H2,(H,28,29)(H,31,32)/b23-12-/t21-/m0/s1
• InChIKey: BTSASRKQLVLTGA-DZCITIIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266940
• PubChem CID: 16403619

CALCULATED PROPERTIES

• Acid pKa: 3.4344757
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.74683106
• LogD (pH = 7.4): -0.5925394
• Log P: 2.8014023
• Molar Refractivity: 124.9879 cm^3
• Polarizability: 48.558853 Å^3
• Polar Surface Area: 130.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds