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

• ChemBase ID: 210129
• Molecular Formular: C22H18N2O7
• Molecular Mass: 422.38752
• Monoisotopic Mass: 422.11140093
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H18N2O7/c25-14-3-5-17-16(8-14)13(10-23-17)7-18(22(28)29)24-20(26)11-30-15-4-1-12-2-6-21(27)31-19(12)9-15/h1-6,8-10,18,23,25H,7,11H2,(H,24,26)(H,28,29)
• InChIKey: OJKUBXKLEAFYTL-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]acetamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164266039
• PubChem CID: 4836271

CALCULATED PROPERTIES

• Acid pKa: 3.363005
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.10426868
• LogD (pH = 7.4): -1.3962982
• Log P: 2.0186758
• Molar Refractivity: 109.0802 cm^3
• Polarizability: 42.737553 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds