3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 208532
• Molecular Formular: C27H22N2O7
• Molecular Mass: 486.47278
• Monoisotopic Mass: 486.14270105
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C27H22N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h2-9,11-14,23,28,30H,10H2,1H3,(H,29,31)(H,32,33)
• InChIKey: MDKAWFIEKHSDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164264442
• PubChem CID: 4834479

CALCULATED PROPERTIES

• Acid pKa: 3.5199716
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7569045
• LogD (pH = 7.4): 0.3570827
• Log P: 3.7294078
• Molar Refractivity: 128.9646 cm^3
• Polarizability: 51.945534 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds