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

• ChemBase ID: 115675
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O/c19-16(17-10-5-1-2-6-11-17)13-18-12-9-14-7-3-4-8-15(14)18/h3-4,7-9,12H,1-2,5-6,10-11,13H2
• InChIKey: ZDACBWZEALXAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08679863
• PubChem SID: 162100128
• PubChem CID: 4685872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7090116
• LogD (pH = 7.4): 2.7090116
• Log P: 2.7090116
• Molar Refractivity: 76.4844 cm^3
• Polarizability: 30.780128 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.405

Product Information

• Purity: 95+%