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

• ChemBase ID: 84819
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: [nH]1cc(c2ccccc12)C1CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-5,10,12,16H,6-9H2,1H3
• InChIKey: PRFIVCWVSORYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-Acetyl-4-(1H-indol-3-yl)piperidine; 3-(1-Acetylpiperidin-4-yl)-1H-indole; 1-[4-(1H-Indol-3-yl)piperidin-1-yl]ethan-1-one; 1-[4-(1H-indol-3-yl)piperidino]ethan-1-one

Database IDs

• CAS Number: 30030-83-2
• MDL Number: MFCD01764639
• PubChem SID: 162071935
• PubChem CID: 2728359

CALCULATED PROPERTIES

• Acid pKa: 16.126545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7870142
• LogD (pH = 7.4): 1.787015
• Log P: 1.787015
• Molar Refractivity: 72.1314 cm^3
• Polarizability: 28.932825 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%