3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 209777
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-11-15-4-6-20(28)12(2)22(15)33-24(32)16(11)9-21(29)26-19(23(30)31)7-13-10-25-18-5-3-14(27)8-17(13)18/h3-6,8,10,19,25,27-28H,7,9H2,1-2H3,(H,26,29)(H,30,31)
• InChIKey: YXOYPTDLXBUUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164265687
• PubChem CID: 6216772

CALCULATED PROPERTIES

• Acid pKa: 3.4612594
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.6977381
• LogD (pH = 7.4): -0.723875
• Log P: 2.7274916
• Molar Refractivity: 118.46 cm^3
• Polarizability: 46.264133 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