3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 209087
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-12-13(2)26(33)35-23-14(3)22(8-6-18(12)23)34-15(4)24(30)28-21(25(31)32)9-16-11-27-20-7-5-17(29)10-19(16)20/h5-8,10-11,15,21,27,29H,9H2,1-4H3,(H,28,30)(H,31,32)
• InChIKey: YJAXREVEYXNNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164264997
• PubChem CID: 4835129

CALCULATED PROPERTIES

• Acid pKa: 3.5038495
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8077955
• LogD (pH = 7.4): 0.4185737
• Log P: 3.7958064
• Molar Refractivity: 127.2544 cm^3
• Polarizability: 50.006756 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