5-bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase ID: 40943
• Molecular Formular: C13H13BrN2
• Molecular Mass: 277.15972
• Monoisotopic Mass: 276.02621043
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)C1=CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C13H13BrN2/c14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9/h1-3,7-8,15-16H,4-6H2
• InChIKey: FCKKUEPMSPRIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: 5-Bromo-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole; 5-bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

Database IDs

• CAS Number: 127792-80-7
• MDL Number: MFCD07366543
• PubChem SID: 162045706
• PubChem CID: 2763724

CALCULATED PROPERTIES

• Acid pKa: 16.145071
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.34509167
• LogD (pH = 7.4): 0.7106239
• Log P: 2.8348866
• Molar Refractivity: 70.8843 cm^3
• Polarizability: 28.016817 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%