3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 208867
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-3-4-15-10-24(31)35-25-14(2)22(8-6-18(15)25)34-13-23(30)28-21(26(32)33)9-16-12-27-20-7-5-17(29)11-19(16)20/h5-8,10-12,21,27,29H,3-4,9,13H2,1-2H3,(H,28,30)(H,32,33)
• InChIKey: VOKULIPOWQVFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164264777
• PubChem CID: 4834840

CALCULATED PROPERTIES

• Acid pKa: 3.449361
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6802901
• LogD (pH = 7.4): 0.3277287
• Log P: 3.720629
• Molar Refractivity: 127.6054 cm^3
• Polarizability: 50.00701 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds