5-(1-methylpiperidin-4-yl)-1H-indole

• ChemBase ID: 813042
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c1cc2cc(ccc2[nH]1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H18N2/c1-16-8-5-11(6-9-16)12-2-3-14-13(10-12)4-7-15-14/h2-4,7,10-11,15H,5-6,8-9H2,1H3
• InChIKey: BZIKMMJQUCIWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-33-6

CALCULATED PROPERTIES

• Acid pKa: 16.626596
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71807534
• LogD (pH = 7.4): 0.7870383
• Log P: 2.5601206
• Molar Refractivity: 67.8602 cm^3
• Polarizability: 27.407797 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%