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

• ChemBase ID: 222349
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23-13-16(14-7-3-5-9-17(14)23)20(25)22-12-11-21-19(24)15-8-4-6-10-18(15)26-2/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BPQHKGMFNYVEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278259
• PubChem CID: 39377978

CALCULATED PROPERTIES

• Acid pKa: 14.099555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.088366
• LogD (pH = 7.4): 2.088366
• Log P: 2.0883663
• Molar Refractivity: 100.5436 cm^3
• Polarizability: 38.75788 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds