4-ethoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 36019
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc2[nH]cc(c2c1OCC)C=O
• Canonical SMILES: CCOc1cccc2c1c(C=O)c[nH]2
• InChI: InChI=1S/C11H11NO2/c1-2-14-10-5-3-4-9-11(10)8(7-13)6-12-9/h3-7,12H,2H2,1H3
• InChIKey: IOKUCNZOAJQSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-ethoxy-1H-indole-3-carbaldehyde
• Synonyms: 4-Ethoxy-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 90734-98-8
• MDL Number: MFCD09864071
• PubChem SID: 160999326
• PubChem CID: 13245158

CALCULATED PROPERTIES

• Acid pKa: 13.856261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9836469
• LogD (pH = 7.4): 1.9836468
• Log P: 1.9836469
• Molar Refractivity: 54.9403 cm^3
• Polarizability: 21.805475 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