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

• ChemBase ID: 212042
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N2O4/c28-24(26-12-11-16-14-27-22-8-4-3-5-18(16)22)15-30-17-9-10-20-19-6-1-2-7-21(19)25(29)31-23(20)13-17/h1-10,13-14,27H,11-12,15H2,(H,26,28)
• InChIKey: QYHAKZMDTOZFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267952
• PubChem CID: 4839677

CALCULATED PROPERTIES

• Acid pKa: 14.836783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7742693
• LogD (pH = 7.4): 3.7742693
• Log P: 3.7742693
• Molar Refractivity: 116.6599 cm^3
• Polarizability: 47.18204 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