6-chloro-3-(piperidin-4-yl)-1H-indole

• ChemBase ID: 812022
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: c1c(c2ccc(cc2[nH]1)Cl)C1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C1CCNCC1
• InChI: InChI=1S/C13H15ClN2/c14-10-1-2-11-12(8-16-13(11)7-10)9-3-5-15-6-4-9/h1-2,7-9,15-16H,3-6H2
• InChIKey: UUUZYHSWCJGNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 6-chloro-3-(piperidin-4-yl)-1H-indole
• Synonyms: 6-CHLORO-3-PIPERIDIN-4-YL-1H-INDOLE

Database IDs

• CAS Number: 180160-78-5

CALCULATED PROPERTIES

• Acid pKa: 16.761333
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.43933308
• LogD (pH = 7.4): 0.24115977
• Log P: 2.7811174
• Molar Refractivity: 67.3703 cm^3
• Polarizability: 27.346107 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%