3-(1H-indol-3-yl)quinoxaline-6-carbonitrile

• ChemBase ID: 71141
• Molecular Formular: C17H10N4
• Molecular Mass: 270.2881
• Monoisotopic Mass: 270.09054634
• SMILES: n1cc(nc2cc(ccc12)C#N)c1c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1ccc2c(c1)nc(cn2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H10N4/c18-8-11-5-6-15-16(7-11)21-17(10-20-15)13-9-19-14-4-2-1-3-12(13)14/h1-7,9-10,19H
• InChIKey: HHJYLBZOUAKIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)quinoxaline-6-carbonitrile
• IUPAC Traditional name: 3-(1H-indol-3-yl)quinoxaline-6-carbonitrile
• Synonyms: 3-(1H-Indol-3-yl)-quinoxaline-6-carbonitrile

Database IDs

• PubChem SID: 162103538
• PubChem CID: 71299842

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.560104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2869995
• LogD (pH = 7.4): 3.287012
• Log P: 3.2870123
• Molar Refractivity: 79.0227 cm^3
• Polarizability: 34.265125 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false