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

• ChemBase ID: 209505
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-12-16-5-4-15(32-2)9-21(16)33-24(31)17(12)10-22(28)26-20(23(29)30)7-13-11-25-19-6-3-14(27)8-18(13)19/h3-6,8-9,11,20,25,27H,7,10H2,1-2H3,(H,26,28)(H,29,30)
• InChIKey: LVBWHHDMQBJNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265415
• PubChem CID: 4835569

CALCULATED PROPERTIES

• Acid pKa: 3.4359043
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.30672345
• LogD (pH = 7.4): -1.0365916
• Log P: 2.3599644
• Molar Refractivity: 117.9011 cm^3
• Polarizability: 46.40744 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