1-ethyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 18194
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1c(cc2c(c1)n(c(c2C=O)C)CC)OC
• Canonical SMILES: O=Cc1c(C)n(c2c1cc(OC)cc2)CC
• InChI: InChI=1S/C13H15NO2/c1-4-14-9(2)12(8-15)11-7-10(16-3)5-6-13(11)14/h5-8H,4H2,1-3H3
• InChIKey: SGCYPGGANRMDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-ethyl-5-methoxy-2-methylindole-3-carbaldehyde
• Synonyms: 1-Ethyl-5-methoxy-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07801150
• PubChem SID: 160981501
• PubChem CID: 6484263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4068842
• LogD (pH = 7.4): 2.4068842
• Log P: 2.4068842
• Molar Refractivity: 64.9867 cm^3
• Polarizability: 25.328043 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false