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

• ChemBase ID: 812013
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c1c(c2cc(ccc2[nH]1)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)C1CCNCC1
• InChI: InChI=1S/C14H18N2/c1-10-2-3-14-12(8-10)13(9-16-14)11-4-6-15-7-5-11/h2-3,8-9,11,15-16H,4-7H2,1H3
• InChIKey: GHSKCHSQKGGSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 5-methyl-3-(piperidin-4-yl)-1H-indole
• Synonyms: 5-METHYL-3-PIPERIDIN-4-YL-1H-INDOLE

Database IDs

• CAS Number: 149669-44-3

CALCULATED PROPERTIES

• Acid pKa: 17.363716
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.53048414
• LogD (pH = 7.4): 0.14174353
• Log P: 2.690494
• Molar Refractivity: 67.6067 cm^3
• Polarizability: 27.325031 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%