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

• ChemBase ID: 28453
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(c[nH]c2c1ccc(C#N)c2)C(=O)C
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C11H8N2O/c1-7(14)10-6-13-11-4-8(5-12)2-3-9(10)11/h2-4,6,13H,1H3
• InChIKey: GRGVUXDVCKDSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1H-indole-6-carbonitrile
• IUPAC Traditional name: 3-acetyl-1H-indole-6-carbonitrile
• Synonyms: 3-Acetyl-1H-indole-6-carbonitrile

Database IDs

• MDL Number: MFCD09972001
• PubChem SID: 160991760
• PubChem CID: 25219385

CALCULATED PROPERTIES

• Acid pKa: 12.6220875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4857515
• LogD (pH = 7.4): 1.485749
• Log P: 1.4857515
• Molar Refractivity: 53.2689 cm^3
• Polarizability: 21.12248 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false