7-ethyl-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 16836
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c(c(ccc2)CC)n(cc1C=O)C
• Canonical SMILES: CCc1cccc2c1n(C)cc2C=O
• InChI: InChI=1S/C12H13NO/c1-3-9-5-4-6-11-10(8-14)7-13(2)12(9)11/h4-8H,3H2,1-2H3
• InChIKey: PVPPYPYYUKBGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-ethyl-1-methylindole-3-carbaldehyde
• Synonyms: 7-Ethyl-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 593237-10-6
• MDL Number: MFCD03906489
• PubChem SID: 160980143
• PubChem CID: 4530194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9661763
• LogD (pH = 7.4): 2.9661763
• Log P: 2.9661763
• Molar Refractivity: 58.2674 cm^3
• Polarizability: 22.84852 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false