2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209795
• Molecular Formular: C27H27ClN2O7
• Molecular Mass: 526.96548
• Monoisotopic Mass: 526.15067889
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C27H27ClN2O7/c1-3-4-5-15-9-25(32)37-23-12-24(20(28)11-19(15)23)36-14(2)26(33)30-22(27(34)35)8-16-13-29-21-7-6-17(31)10-18(16)21/h6-7,9-14,22,29,31H,3-5,8H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: KLXAREHGBGYIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-6-chloro-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265705
• PubChem CID: 4835880

CALCULATED PROPERTIES

• Acid pKa: 3.4339352
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7694583
• LogD (pH = 7.4): 1.4274948
• Log P: 4.8245854
• Molar Refractivity: 136.4639 cm^3
• Polarizability: 53.830338 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds