5-ethoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 17081
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(n(c(c1C=O)C)C)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(C=O)c(n2C)C
• InChI: InChI=1S/C13H15NO2/c1-4-16-10-5-6-13-11(7-10)12(8-15)9(2)14(13)3/h5-8H,4H2,1-3H3
• InChIKey: XXSHTSRDVQADFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1,2-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-ethoxy-1,2-dimethylindole-3-carbaldehyde
• Synonyms: 5-Ethoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06751847
• PubChem SID: 160980388
• PubChem CID: 3159581

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: 25.328074 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