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

• ChemBase ID: 181943
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: C1(=C(CN(C(C1)C)C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: CN1CC(=C(CC1C)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H20N2/c1-11-10-18(3)12(2)8-14(11)15-9-17-16-7-5-4-6-13(15)16/h4-7,9,12,17H,8,10H2,1-3H3
• InChIKey: ZXLLVEXGVISQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,5-trimethyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 3-(1,2,5-trimethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

Database IDs

• PubChem SID: 164237853
• PubChem CID: 614363

CALCULATED PROPERTIES

• Acid pKa: 16.175909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.15848014
• LogD (pH = 7.4): 1.3610445
• Log P: 3.1091182
• Molar Refractivity: 77.257 cm^3
• Polarizability: 31.038403 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds