5-ethoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 66510
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1cc(c2cc(ccc12)OCC)C=O
• Canonical SMILES: CCOc1cc2c(C=O)c[nH]c2cc1
• InChI: InChI=1S/C11H11NO2/c1-2-14-9-3-4-11-10(5-9)8(7-13)6-12-11/h3-7,12H,2H2,1H3
• InChIKey: MSEZSIQZGXBEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-ethoxy-1H-indole-3-carbaldehyde
• Synonyms: 5-Ethoxy-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 169789-47-3
• MDL Number: MFCD07364715
• PubChem SID: 162032248
• PubChem CID: 4777881

CALCULATED PROPERTIES

• Acid pKa: 13.787134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9836469
• LogD (pH = 7.4): 1.9836466
• Log P: 1.9836469
• Molar Refractivity: 54.9403 cm^3
• Polarizability: 21.801184 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%