1-[(1-methylpiperidin-2-yl)methyl]-1H-indole

• ChemBase ID: 174078
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c1ccc2c(c1)n(cc2)CC1CCCCN1C
• Canonical SMILES: CN1CCCCC1Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H20N2/c1-16-10-5-4-7-14(16)12-17-11-9-13-6-2-3-8-15(13)17/h2-3,6,8-9,11,14H,4-5,7,10,12H2,1H3
• InChIKey: XVOUFWJFSTTZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-2-yl)methyl]-1H-indole
• IUPAC Traditional name: 1-[(1-methylpiperidin-2-yl)methyl]indole
• Synonyms: 1-[(N-Methyl-2-piperidinyl)methyl]-1H-indole; N-(N-Methylpiperidinyl)methylindole

Database IDs

• CAS Number: 137641-68-0
• PubChem SID: 164229988
• PubChem CID: 11550392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.17194816
• LogD (pH = 7.4): 1.0767035
• Log P: 3.2244616
• Molar Refractivity: 71.8725 cm^3
• Polarizability: 29.253756 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M324860

Used in the preparation of CB1 cannabinoid receptor agonists and brain imaging agents.

REFERENCES

• Deng, H. et al; J. Med. Chem. 48, 6386 (2005)