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

• ChemBase ID: 208575
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-11-5-19(28)22-12(2)15(24(32)33-20(22)6-11)9-21(29)26-18(23(30)31)7-13-10-25-17-4-3-14(27)8-16(13)17/h3-6,8,10,18,25,27-28H,7,9H2,1-2H3,(H,26,29)(H,30,31)
• InChIKey: BXYVUWUDWGNRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264485
• PubChem CID: 6216627

CALCULATED PROPERTIES

• Acid pKa: 3.3358583
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.5757327
• LogD (pH = 7.4): -0.881971
• Log P: 2.7274916
• Molar Refractivity: 118.46 cm^3
• Polarizability: 46.26421 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