2-methyl-3-(piperidin-4-yl)-1H-indole

• ChemBase ID: 261209
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c1([nH]c2c(c1C1CCNCC1)cccc2)C
• Canonical SMILES: Cc1[nH]c2c(c1C1CCNCC1)cccc2
• InChI: InChI=1S/C14H18N2/c1-10-14(11-6-8-15-9-7-11)12-4-2-3-5-13(12)16-10/h2-5,11,15-16H,6-9H2,1H3
• InChIKey: AQFCUPJDFCEYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03426298
• PubChem SID: 164317119
• PubChem CID: 1501978

CALCULATED PROPERTIES

• Acid pKa: 17.251013
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.8441488
• LogD (pH = 7.4): -0.1688411
• Log P: 2.3766341
• Molar Refractivity: 67.7152 cm^3
• Polarizability: 27.32396 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%