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

• ChemBase ID: 281287
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c1(c[nH]c2c1c(ccc2)C)C1CCNCC1
• Canonical SMILES: Cc1cccc2c1c(c[nH]2)C1CCNCC1
• InChI: InChI=1S/C14H18N2/c1-10-3-2-4-13-14(10)12(9-16-13)11-5-7-15-8-6-11/h2-4,9,11,15-16H,5-8H2,1H3
• InChIKey: IKSFJOSRYMXWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212309
• PubChem SID: 180666818
• PubChem CID: 39871974

CALCULATED PROPERTIES

• Acid pKa: 17.538452
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.53006434
• LogD (pH = 7.4): 0.14875068
• Log P: 2.690494
• Molar Refractivity: 67.6067 cm^3
• Polarizability: 27.325665 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%