1-ethyl-2,6-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 36022
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1c(cc2n(c(c(c2c1)C=O)C)CC)C
• Canonical SMILES: O=Cc1c(C)n(c2c1ccc(c2)C)CC
• InChI: InChI=1S/C13H15NO/c1-4-14-10(3)12(8-15)11-6-5-9(2)7-13(11)14/h5-8H,4H2,1-3H3
• InChIKey: SYGMXNSYWXCOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,6-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-ethyl-2,6-dimethylindole-3-carbaldehyde
• Synonyms: 1-Ethyl-2,6-dimethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12027453
• PubChem SID: 160999329
• PubChem CID: 25219838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.077977
• LogD (pH = 7.4): 3.077977
• Log P: 3.077977
• Molar Refractivity: 63.5647 cm^3
• Polarizability: 24.61129 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