5-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase ID: 813041
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1cc2cc(ccc2[nH]1)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H16N2/c1-16-8-5-11(6-9-16)12-2-3-14-13(10-12)4-7-15-14/h2-5,7,10,15H,6,8-9H2,1H3
• InChIKey: NLIAPQZSGWHLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
• Synonyms: 5-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4-YL)-1H-INDOLE

Database IDs

• CAS Number: 885273-31-4

CALCULATED PROPERTIES

• Acid pKa: 16.442244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4727586
• LogD (pH = 7.4): 1.2675337
• Log P: 2.449182
• Molar Refractivity: 68.5562 cm^3
• Polarizability: 27.343067 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%