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

• ChemBase ID: 127242
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: Clc1cc2c(cc1)[nH]c(C)c2C1=CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
• InChI: InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
• InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: EMD-386,088

Database IDs

• CAS Number: 54635-62-0
• PubChem SID: 162221563
• PubChem CID: 10131112
• Wikipedia Title: EMD-386,088

CALCULATED PROPERTIES

• Acid pKa: 16.276197
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.31130007
• LogD (pH = 7.4): 0.73810595
• Log P: 2.86974
• Molar Refractivity: 73.216 cm^3
• Polarizability: 29.031305 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true