2-chloro-1-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 254016
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H15ClN2O/c16-9-15(19)18-7-5-11(6-8-18)13-10-17-14-4-2-1-3-12(13)14/h1-5,10,17H,6-9H2
• InChIKey: POXVSAPYKCBJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 3-[1-(chloroacetyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indole

Database IDs

• MDL Number: MFCD11099389
• PubChem SID: 164309926
• PubChem CID: 39869434

CALCULATED PROPERTIES

• Acid pKa: 16.229044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2134202
• LogD (pH = 7.4): 2.2134202
• Log P: 2.2134202
• Molar Refractivity: 77.5806 cm^3
• Polarizability: 30.551468 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%