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

• ChemBase ID: 260429
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(c(c2c([nH]1)cccc2)C1=CCNCC1)C
• Canonical SMILES: Cc1[nH]c2c(c1C1=CCNCC1)cccc2
• InChI: InChI=1S/C14H16N2/c1-10-14(11-6-8-15-9-7-11)12-4-2-3-5-13(12)16-10/h2-6,15-16H,7-9H2,1H3
• InChIKey: JLVLNPGKFHWCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205100
• PubChem SID: 164316339
• PubChem CID: 3245407

CALCULATED PROPERTIES

• Acid pKa: 16.391287
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.91572237
• LogD (pH = 7.4): 0.13141318
• Log P: 2.2656953
• Molar Refractivity: 68.4112 cm^3
• Polarizability: 27.260202 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.728

Product Information

• Purity: 95%