N-[2-(1H-indol-3-yl)ethyl]-3-(2-oxo-2H-chromen-3-yl)benzamide

• ChemBase ID: 219795
• Molecular Formular: C26H20N2O3
• Molecular Mass: 408.4486
• Monoisotopic Mass: 408.14739251
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)NCCc2c[nH]c3c2cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1cc2ccccc2oc1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H20N2O3/c29-25(27-13-12-20-16-28-23-10-3-2-9-21(20)23)19-8-5-7-17(14-19)22-15-18-6-1-4-11-24(18)31-26(22)30/h1-11,14-16,28H,12-13H2,(H,27,29)
• InChIKey: HDGXCONNPMDIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-(2-oxo-2H-chromen-3-yl)benzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide

Database IDs

• PubChem SID: 164275705
• PubChem CID: 17571682

CALCULATED PROPERTIES

• Acid pKa: 14.648513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6376595
• LogD (pH = 7.4): 4.63766
• Log P: 4.63766
• Molar Refractivity: 120.4299 cm^3
• Polarizability: 46.69503 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds