5-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15615
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1c(cc2c(c1)[nH]c(c2)C=O)C
• Canonical SMILES: O=Cc1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C10H9NO/c1-7-2-3-10-8(4-7)5-9(6-12)11-10/h2-6,11H,1H3
• InChIKey: ZNQPHKBPSUZRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1H-indole-2-carbaldehyde
• Synonyms: 5-Methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 1463-60-1
• MDL Number: MFCD06801043
• PubChem SID: 160978922
• PubChem CID: 12203317

CALCULATED PROPERTIES

• Acid pKa: 13.026675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2179327
• LogD (pH = 7.4): 2.2179317
• Log P: 2.2179327
• Molar Refractivity: 48.6472 cm^3
• Polarizability: 19.239218 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%