1-(2-hydroxyethyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 37479
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc2c(c1)c(cn2CCO)C=O
• Canonical SMILES: OCCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C11H11NO2/c13-6-5-12-7-9(8-14)10-3-1-2-4-11(10)12/h1-4,7-8,13H,5-6H2
• InChIKey: LYRDUFLGAALSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-hydroxyethyl)indole-3-carbaldehyde
• Synonyms: 1-(2-Hydroxyethyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07186405
• PubChem SID: 161000786
• PubChem CID: 15256394

CALCULATED PROPERTIES

• Log P: 1.3180842
• Molar Refractivity: 54.9175 cm^3
• Polarizability: 21.66115 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.461374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3180842
• LogD (pH = 7.4): 1.3180842

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false