1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 311810
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)N1C(CCCC1C)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)N1C(C)CCCC1C
• InChI: InChI=1S/C18H22N2O2/c1-13-6-5-7-14(2)20(13)18(22)11-19-10-15(12-21)16-8-3-4-9-17(16)19/h3-4,8-10,12-14H,5-7,11H2,1-2H3
• InChIKey: QESLTFDMEKOWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
• Synonyms: 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 640260-00-0
• MDL Number: MFCD03306284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8100953
• LogD (pH = 7.4): 2.8100953
• Log P: 2.8100953
• Molar Refractivity: 87.305 cm^3
• Polarizability: 34.496716 Å^3
• Polar Surface Area: 42.31 Å^2