3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 208954
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C28H28N2O7/c1-14-24(10-8-19-18-5-3-4-6-20(18)28(35)37-25(14)19)36-15(2)26(32)30-23(27(33)34)11-16-13-29-22-9-7-17(31)12-21(16)22/h7-10,12-13,15,23,29,31H,3-6,11H2,1-2H3,(H,30,32)(H,33,34)
• InChIKey: PHVDLSUNZKMNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164264864
• PubChem CID: 4834951

CALCULATED PROPERTIES

• Acid pKa: 3.502569
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2319756
• LogD (pH = 7.4): 0.8436006
• Log P: 4.2212176
• Molar Refractivity: 134.6542 cm^3
• Polarizability: 52.959015 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