3-(5-hydroxy-1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 210755
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C28H28N2O7/c1-14-9-23(25-18-5-3-4-6-19(18)28(35)37-24(25)10-14)36-15(2)26(32)30-22(27(33)34)11-16-13-29-21-8-7-17(31)12-20(16)21/h7-10,12-13,15,22,29,31H,3-6,11H2,1-2H3,(H,30,32)(H,33,34)
• InChIKey: LGRKDENWZSMPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164266665
• PubChem CID: 4836993

CALCULATED PROPERTIES

• Acid pKa: 3.3445096
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.0806444
• LogD (pH = 7.4): 0.8019315
• Log P: 4.2212176
• Molar Refractivity: 134.6542 cm^3
• Polarizability: 52.959084 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds