7-ethyl-3-(piperidin-4-yl)-1H-indole

• ChemBase ID: 261708
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c1(c[nH]c2c1cccc2CC)C1CCNCC1
• Canonical SMILES: CCc1cccc2c1[nH]cc2C1CCNCC1
• InChI: InChI=1S/C15H20N2/c1-2-11-4-3-5-13-14(10-17-15(11)13)12-6-8-16-9-7-12/h3-5,10,12,16-17H,2,6-9H2,1H3
• InChIKey: UNCXOQBRFONUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 7-ethyl-3-(piperidin-4-yl)-1H-indole
• Synonyms: 7-ethyl-3-(piperidin-4-yl)-1H-indole

Database IDs

• MDL Number: MFCD11212310
• PubChem SID: 164317618
• PubChem CID: 11831189

CALCULATED PROPERTIES

• Acid pKa: 17.39409
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.085926965
• LogD (pH = 7.4): 0.58611906
• Log P: 3.1350627
• Molar Refractivity: 72.2077 cm^3
• Polarizability: 29.172577 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%