2-(5-chloro-1H-indol-3-yl)quinoxaline

• ChemBase ID: 71134
• Molecular Formular: C16H10ClN3
• Molecular Mass: 279.7237
• Monoisotopic Mass: 279.05632502
• SMILES: n1c(cnc2ccccc12)c1c[nH]c2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(c[nH]2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H10ClN3/c17-10-5-6-13-11(7-10)12(8-18-13)16-9-19-14-3-1-2-4-15(14)20-16/h1-9,18H
• InChIKey: RSEHPZZVSGBCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-3-yl)quinoxaline
• IUPAC Traditional name: 2-(5-chloro-1H-indol-3-yl)quinoxaline
• Synonyms: 2-(5-Chloro-1H-indol-3-yl)-quinoxaline

Database IDs

• PubChem SID: 162103573
• PubChem CID: 71299868

CALCULATED PROPERTIES

• Acid pKa: 14.451291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.03493
• LogD (pH = 7.4): 4.0349603
• Log P: 4.0349607
• Molar Refractivity: 78.1059 cm^3
• Polarizability: 34.227203 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false