2-(1H-indol-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 115676
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C14H16N2O2/c17-14(15-7-9-18-10-8-15)11-16-6-5-12-3-1-2-4-13(12)16/h1-6H,7-11H2
• InChIKey: IBIDDBCFQQHQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-(morpholin-4-yl)ethanone
• Synonyms: 1-(2-morpholin-4-yl-2-oxoethyl)-1H-indole

Database IDs

• MDL Number: MFCD08679818
• PubChem SID: 162101161
• PubChem CID: 3248622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1955762
• LogD (pH = 7.4): 1.1955762
• Log P: 1.1955762
• Molar Refractivity: 68.8159 cm^3
• Polarizability: 27.753317 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.555

Product Information

• Purity: 95+%