2,3-dimethyl-1H-indole-5-carbonitrile

• ChemBase ID: 261042
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H10N2/c1-7-8(2)13-11-4-3-9(6-12)5-10(7)11/h3-5,13H,1-2H3
• InChIKey: MAQQEXCJSLDJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-5-carbonitrile
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-5-carbonitrile
• Synonyms: 2,3-dimethyl-1H-indole-5-carbonitrile

Database IDs

• MDL Number: MFCD12402554
• PubChem SID: 164316952
• PubChem CID: 15483079

CALCULATED PROPERTIES

• Acid pKa: 17.26258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6410868
• LogD (pH = 7.4): 2.6410868
• Log P: 2.6410868
• Molar Refractivity: 53.057 cm^3
• Polarizability: 20.9532 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%