5-methoxy-1H-indole-2-carbaldehyde

• ChemBase ID: 15616
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(cc2c(c1)[nH]c(c2)C=O)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C=O
• InChI: InChI=1S/C10H9NO2/c1-13-9-2-3-10-7(5-9)4-8(6-12)11-10/h2-6,11H,1H3
• InChIKey: IEHXXJMABHGXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1H-indole-2-carbaldehyde
• Synonyms: 5-Methoxy-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 21778-81-4
• MDL Number: MFCD00297147
• PubChem SID: 160978923
• PubChem CID: 826456

CALCULATED PROPERTIES

• Acid pKa: 13.09392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.54684
• LogD (pH = 7.4): 1.5468392
• Log P: 1.54684
• Molar Refractivity: 50.0692 cm^3
• Polarizability: 19.956211 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false