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

• ChemBase ID: 209983
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)cc(c2cc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C26H26N2O7/c1-3-4-15-10-24(30)35-23-12-18(6-7-19(15)23)34-14(2)25(31)28-22(26(32)33)9-16-13-27-21-8-5-17(29)11-20(16)21/h5-8,10-14,22,27,29H,3-4,9H2,1-2H3,(H,28,31)(H,32,33)
• InChIKey: ZIVZJOWPSQQQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265893
• PubChem CID: 4836112

CALCULATED PROPERTIES

• Acid pKa: 3.4166844
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7043233
• LogD (pH = 7.4): 0.3743333
• Log P: 3.775972
• Molar Refractivity: 127.0581 cm^3
• Polarizability: 50.080452 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