3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase ID: 124840
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N2/c1-16-8-6-11(7-9-16)13-10-15-14-5-3-2-4-12(13)14/h2-6,10,15H,7-9H2,1H3
• InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
• Synonyms: 3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

Database IDs

• PubChem SID: 162219193
• PubChem CID: 152215

CALCULATED PROPERTIES

• Acid pKa: 16.230312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48845932
• LogD (pH = 7.4): 1.247534
• Log P: 2.449182
• Molar Refractivity: 68.5562 cm^3
• Polarizability: 27.34571 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds