1-acetyl-1H-indole-6-carbonitrile

• ChemBase ID: 28454
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1(c2c(cc1)ccc(C#N)c2)C(=O)C
• Canonical SMILES: N#Cc1ccc2c(c1)n(cc2)C(=O)C
• InChI: InChI=1S/C11H8N2O/c1-8(14)13-5-4-10-3-2-9(7-12)6-11(10)13/h2-6H,1H3
• InChIKey: NBLADPUTDHKBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indole-6-carbonitrile
• IUPAC Traditional name: 1-acetylindole-6-carbonitrile
• Synonyms: 1-Acetyl-1H-indole-6-carbonitrile

Database IDs

• CAS Number: 1017791-09-1
• MDL Number: MFCD09972002
• PubChem SID: 160991761
• PubChem CID: 25219386

CALCULATED PROPERTIES

• Acid pKa: 19.967665
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2479131
• LogD (pH = 7.4): 1.2479131
• Log P: 1.2479131
• Molar Refractivity: 52.1364 cm^3
• Polarizability: 21.118196 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false