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

• ChemBase ID: 272161
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1([nH]c2c(c1)cccc2)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2
• InChIKey: BNKHEDZUOBHGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663628
• PubChem SID: 164328071
• PubChem CID: 270301

CALCULATED PROPERTIES

• Acid pKa: 15.587049
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6915602
• LogD (pH = 7.4): 0.49943414
• Log P: 2.460491
• Molar Refractivity: 62.0822 cm^3
• Polarizability: 25.643215 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%