1-ethyl-1H-indole-5-carbonitrile

• ChemBase ID: 57257
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1(ccc2c(c1)ccn2CC)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C11H10N2/c1-2-13-6-5-10-7-9(8-12)3-4-11(10)13/h3-7H,2H2,1H3
• InChIKey: CUDKGPNSGMKSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-5-carbonitrile
• IUPAC Traditional name: 1-ethylindole-5-carbonitrile
• Synonyms: 1-Ethyl-1H-indole-5-carbonitrile

Database IDs

• CAS Number: 83783-28-2
• MDL Number: MFCD12198092
• PubChem SID: 162062020
• PubChem CID: 11708131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.508588
• LogD (pH = 7.4): 2.508588
• Log P: 2.508588
• Molar Refractivity: 52.5114 cm^3
• Polarizability: 21.034227 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false