2-(2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

• ChemBase ID: 60697
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: C(=O)(c1c(NC(=O)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13(24)23-18-9-5-3-7-16(18)19(25)20(26)21-11-10-14-12-22-17-8-4-2-6-15(14)17/h2-9,12,22H,10-11H2,1H3,(H,21,26)(H,23,24)
• InChIKey: QKXKGADFUHGXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
• IUPAC Traditional name: 2-(2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
• Synonyms: 2-[2-(Acetylamino)phenyl]-N-[2-(1H-indol-3-yl)-ethyl]-2-oxoacetamide

Database IDs

• MDL Number: MFCD08132789
• PubChem SID: 162026438
• PubChem CID: 16408573

CALCULATED PROPERTIES

• Acid pKa: 12.5754
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9068277
• LogD (pH = 7.4): 2.9068248
• Log P: 2.9068277
• Molar Refractivity: 100.2917 cm^3
• Polarizability: 38.623734 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds