1-(2,6-dimethylmorpholin-4-yl)-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 115677
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c1-12-9-18(10-13(2)20-12)16(19)11-17-8-7-14-5-3-4-6-15(14)17/h3-8,12-13H,9-11H2,1-2H3
• InChIKey: SFZGGZKCILZCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylmorpholin-4-yl)-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dimethylmorpholin-4-yl)-2-(indol-1-yl)ethanone
• Synonyms: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indole

Database IDs

• MDL Number: MFCD11986715
• PubChem SID: 162101357
• PubChem CID: 44116778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0287263
• LogD (pH = 7.4): 2.0287263
• Log P: 2.0287263
• Molar Refractivity: 77.6535 cm^3
• Polarizability: 31.442549 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.479

Product Information

• Purity: 95+%