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

• ChemBase ID: 123120
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(c[nH]c2c1ccc(c2)Cl)C1=CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C1=CCNCC1
• InChI: InChI=1S/C13H13ClN2/c14-10-1-2-11-12(8-16-13(11)7-10)9-3-5-15-6-4-9/h1-3,7-8,15-16H,4-6H2
• InChIKey: DQGWEDRPBNHZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217473
• PubChem CID: 10059854

CALCULATED PROPERTIES

• Acid pKa: 15.8598175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.510057
• LogD (pH = 7.4): 0.544139
• Log P: 2.6701787
• Molar Refractivity: 68.0663 cm^3
• Polarizability: 27.269224 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true