3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 209127
• Molecular Formular: C23H20N2O7
• Molecular Mass: 436.4141
• Monoisotopic Mass: 436.12705099
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C23H20N2O7/c1-11-15-4-2-14(27)8-20(15)32-23(31)16(11)9-21(28)25-19(22(29)30)6-12-10-24-18-5-3-13(26)7-17(12)18/h2-5,7-8,10,19,24,26-27H,6,9H2,1H3,(H,25,28)(H,29,30)
• InChIKey: GRTGILMUNLVPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164265037
• PubChem CID: 6216708

CALCULATED PROPERTIES

• Acid pKa: 3.4398081
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.16226232
• LogD (pH = 7.4): -1.3355031
• Log P: 2.2140703
• Molar Refractivity: 113.4188 cm^3
• Polarizability: 44.50188 Å^3
• Polar Surface Area: 148.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds