2-(piperidin-3-yl)-1H-indole

• ChemBase ID: 259324
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1([nH]c2c(c1)cccc2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H16N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-2,4,6,8,11,14-15H,3,5,7,9H2
• InChIKey: XKJJOWGAKBYIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1H-indole
• IUPAC Traditional name: 2-(piperidin-3-yl)-1H-indole
• Synonyms: 2-(piperidin-3-yl)-1H-indole

Database IDs

• MDL Number: MFCD05207657
• PubChem SID: 164315234
• PubChem CID: 21469427

CALCULATED PROPERTIES

• Acid pKa: 16.17433
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1549834
• LogD (pH = 7.4): -0.4063243
• Log P: 2.0606768
• Molar Refractivity: 62.4212 cm^3
• Polarizability: 25.560234 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%