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

• ChemBase ID: 115687
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C14H16N2O/c17-14(15-8-3-4-9-15)11-16-10-7-12-5-1-2-6-13(12)16/h1-2,5-7,10H,3-4,8-9,11H2
• InChIKey: BDQGKNPWECYVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08726758
• PubChem SID: 162100419
• PubChem CID: 5191246

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8198742
• LogD (pH = 7.4): 1.8198742
• Log P: 1.8198742
• Molar Refractivity: 67.2824 cm^3
• Polarizability: 27.087269 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.521

Product Information

• Purity: 95+%