N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-2-phenoxyacetamide

• ChemBase ID: 222665
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23-13-17(16-9-5-6-10-18(16)23)20(25)22-12-11-21-19(24)14-26-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YRJHKAWGPPMFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{2-[(1-methylindol-3-yl)formamido]ethyl}-2-phenoxyacetamide

Database IDs

• PubChem SID: 164278575
• PubChem CID: 33261987

CALCULATED PROPERTIES

• Acid pKa: 14.850163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9087665
• LogD (pH = 7.4): 1.9087666
• Log P: 1.9087666
• Molar Refractivity: 99.372 cm^3
• Polarizability: 38.97644 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds