N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide

• ChemBase ID: 129310
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12ccccc1n(C)cc2C(=O)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(C(=O)c1cn(c2c1cccc2)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)
• InChIKey: ZNAPADWWBWFMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methyl-1H-indol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1-methylindol-3-yl)-2-oxoacetamide
• Synonyms: RS-56812

Database IDs

• CAS Number: 143137-35-3
• PubChem SID: 162223604
• PubChem CID: 6604789; 3950263
• Wikipedia Title: RS-56812

CALCULATED PROPERTIES

• Acid pKa: 12.743105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0088157775
• LogD (pH = 7.4): 1.4319878
• Log P: 1.6053079
• Molar Refractivity: 88.9281 cm^3
• Polarizability: 35.20335 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true