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

• ChemBase ID: 258989
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(c[nH]c2c1ccc(c2)C)C1=CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2C1=CCNCC1
• InChI: InChI=1S/C14H16N2/c1-10-2-3-12-13(9-16-14(12)8-10)11-4-6-15-7-5-11/h2-4,8-9,15-16H,5-7H2,1H3
• InChIKey: GCUXMIDTUTXWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212307
• PubChem SID: 164314899
• PubChem CID: 10420726

CALCULATED PROPERTIES

• Acid pKa: 16.425772
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6010303
• LogD (pH = 7.4): 0.45108926
• Log P: 2.5795555
• Molar Refractivity: 68.3027 cm^3
• Polarizability: 27.260826 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.728

Product Information

• Purity: 95%