3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 208691
• Molecular Formular: C23H20N2O7
• Molecular Mass: 436.4141
• Monoisotopic Mass: 436.12705099
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)ccc2cc1)C)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C23H20N2O7/c1-12(31-16-5-2-13-3-7-21(27)32-20(13)10-16)22(28)25-19(23(29)30)8-14-11-24-18-6-4-15(26)9-17(14)18/h2-7,9-12,19,24,26H,8H2,1H3,(H,25,28)(H,29,30)
• InChIKey: HQVRAAHWGUMKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164264601
• PubChem CID: 4834644

CALCULATED PROPERTIES

• Acid pKa: 3.4230597
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5218953
• LogD (pH = 7.4): -0.8125315
• Log P: 2.58744
• Molar Refractivity: 113.5741 cm^3
• Polarizability: 44.572247 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds