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

• ChemBase ID: 257686
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(c[nH]c2c1c(ccc2)C)C1=CCNCC1
• Canonical SMILES: Cc1cccc2c1c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C14H16N2/c1-10-3-2-4-13-14(10)12(9-16-13)11-5-7-15-8-6-11/h2-5,9,15-16H,6-8H2,1H3
• InChIKey: KBBNPQRWXQYZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106803
• PubChem SID: 164313596
• PubChem CID: 28332474

CALCULATED PROPERTIES

• Acid pKa: 16.642454
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.60099244
• LogD (pH = 7.4): 0.45135212
• Log P: 2.5795555
• Molar Refractivity: 68.3027 cm^3
• Polarizability: 27.26177 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%