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

• ChemBase ID: 63713
• Molecular Formular: C20H20N2
• Molecular Mass: 288.3862
• Monoisotopic Mass: 288.16264865
• SMILES: C(c1ccccc1)N1CC=C(c2c3ccccc3[nH]c2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2/c1-2-6-16(7-3-1)15-22-12-10-17(11-13-22)19-14-21-20-9-5-4-8-18(19)20/h1-10,14,21H,11-13,15H2
• InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17403-05-3
• MDL Number: MFCD11840336
• PubChem SID: 162029452
• PubChem CID: 6618861

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.715968
• Log P: 4.173655
• Molar Refractivity: 93.1688 cm^3
• Polarizability: 36.991432 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.230257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0575749

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%