1-{1-[(6-chloropyridin-3-yl)methyl]-1H-indol-3-yl}ethan-1-one

• ChemBase ID: 41530
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1(cn(c2c1cccc2)Cc1cnc(Cl)cc1)C(=O)C
• Canonical SMILES: Clc1ccc(cn1)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C16H13ClN2O/c1-11(20)14-10-19(15-5-3-2-4-13(14)15)9-12-6-7-16(17)18-8-12/h2-8,10H,9H2,1H3
• InChIKey: VGINOHVFAPQCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-chloropyridin-3-yl)methyl]-1H-indol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(6-chloropyridin-3-yl)methyl]indol-3-yl}ethanone
• Synonyms: 1-{1-[(6-Chloropyridin-3-yl)methyl]-1H-indol-3-yl}-1-ethanone; 1-{1-[(6-Chloro-3-pyridinyl)methyl]-1H-indol-3-yl}-1-ethanone

Database IDs

• MDL Number: MFCD06411614
• PubChem SID: 162046293
• PubChem CID: 2764002

CALCULATED PROPERTIES

• Acid pKa: 15.719134
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1843328
• LogD (pH = 7.4): 3.1843536
• Log P: 3.1843538
• Molar Refractivity: 80.7658 cm^3
• Polarizability: 31.660143 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%