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

• ChemBase ID: 813156
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1c(c2ccccc2[nH]1)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H16N2/c1-2-6-12-10(5-1)11(9-15-12)13-7-3-4-8-14-13/h1-2,5-6,9,13-15H,3-4,7-8H2
• InChIKey: ZAOROLLUGHLEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4695-73-2

CALCULATED PROPERTIES

• Acid pKa: 15.932147
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6738125
• LogD (pH = 7.4): 0.092236586
• Log P: 2.54049
• Molar Refractivity: 62.2047 cm^3
• Polarizability: 25.64303 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%