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

• ChemBase ID: 204022
• Molecular Formular: C26H20N2O6
• Molecular Mass: 456.4468
• Monoisotopic Mass: 456.13213637
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C26H20N2O6/c29-24(28-22(25(30)31)11-15-13-27-21-8-4-3-5-17(15)21)14-33-16-9-10-19-18-6-1-2-7-20(18)26(32)34-23(19)12-16/h1-10,12-13,22,27H,11,14H2,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: QUKUWAWACFICTC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259932
• PubChem CID: 1767552

CALCULATED PROPERTIES

• Acid pKa: 3.650752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6178344
• LogD (pH = 7.4): 0.13955976
• Log P: 3.4642088
• Molar Refractivity: 122.4898 cm^3
• Polarizability: 49.499695 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds