N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide

• ChemBase ID: 213564
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c1-16-23(11-10-20-19-7-2-3-8-21(19)26(30)32-25(16)20)31-15-24(29)27-13-12-17-14-28-22-9-5-4-6-18(17)22/h2-11,14,28H,12-13,15H2,1H3,(H,27,29)
• InChIKey: CMKLDPGOELHGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamide

Database IDs

• PubChem SID: 164269474
• PubChem CID: 4868463

CALCULATED PROPERTIES

• Acid pKa: 14.90754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2876906
• LogD (pH = 7.4): 4.2876906
• Log P: 4.2876906
• Molar Refractivity: 121.7011 cm^3
• Polarizability: 48.95016 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds