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

• ChemBase ID: 253146
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(c[nH]c2c1cccc2CC)C1=CCNCC1
• Canonical SMILES: CCc1cccc2c1[nH]cc2C1=CCNCC1
• InChI: InChI=1S/C15H18N2/c1-2-11-4-3-5-13-14(10-17-15(11)13)12-6-8-16-9-7-12/h3-6,10,16-17H,2,7-9H2,1H3
• InChIKey: KEPBTNTVCQDTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 7-ethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: 7-ethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

Database IDs

• MDL Number: MFCD08729217
• PubChem SID: 164309056
• PubChem CID: 16227650

CALCULATED PROPERTIES

• Acid pKa: 16.48145
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.15764561
• LogD (pH = 7.4): 0.8873608
• Log P: 3.0241241
• Molar Refractivity: 72.9037 cm^3
• Polarizability: 29.108267 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%