1-[4-(1H-indol-3-yl)-1,4-dihydropyridin-1-yl]ethan-1-one

• ChemBase ID: 81953
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: [nH]1c2c(cccc2)c(c1)C1C=CN(C=C1)C(=O)C
• Canonical SMILES: CC(=O)N1C=CC(C=C1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-10,12,16H,1H3
• InChIKey: UQUYUXAIENZBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indol-3-yl)-1,4-dihydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-indol-3-yl)-4H-pyridin-1-yl]ethanone
• Synonyms: 3-(1-Acetyl-1,4-dihydropyridin-4-yl)-1H-indole

Database IDs

• MDL Number: MFCD00563249
• PubChem SID: 162069072
• PubChem CID: 2735242

CALCULATED PROPERTIES

• Acid pKa: 15.021999
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.810973
• LogD (pH = 7.4): 1.810973
• Log P: 1.810973
• Molar Refractivity: 72.3176 cm^3
• Polarizability: 28.465134 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Irritant