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

• ChemBase ID: 208153
• Molecular Formular: C29H24N2O7
• Molecular Mass: 512.51006
• Monoisotopic Mass: 512.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C29H24N2O7/c1-16(28(34)31-25(29(35)36)11-18-15-30-24-10-7-19(32)12-23(18)24)37-20-8-9-21-22(17-5-3-2-4-6-17)14-27(33)38-26(21)13-20/h2-10,12-16,25,30,32H,11H2,1H3,(H,31,34)(H,35,36)
• InChIKey: ZRCVGVWBLFFPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264063
• PubChem CID: 4834045

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 1.9390606
• LogD (pH = 7.4): 0.6163248
• Log P: 4.0206385
• Molar Refractivity: 147.1268 cm^3
• Polarizability: 54.129044 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.4063084
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds