2-(1H-indol-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 115674
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H18N2O/c18-15(16-9-4-1-5-10-16)12-17-11-8-13-6-2-3-7-14(13)17/h2-3,6-8,11H,1,4-5,9-10,12H2
• InChIKey: WIRSKIQNAMGUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-(piperidin-1-yl)ethanone
• Synonyms: 1-(2-oxo-2-piperidin-1-ylethyl)-1H-indole

Database IDs

• MDL Number: MFCD08679862
• PubChem SID: 162100917
• PubChem CID: 4694961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.264443
• LogD (pH = 7.4): 2.264443
• Log P: 2.264443
• Molar Refractivity: 71.8834 cm^3
• Polarizability: 28.93366 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.963

Product Information

• Purity: 95+%