3-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15235
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c12c(c(c([nH]1)C=O)C)cccc2
• Canonical SMILES: O=Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C10H9NO/c1-7-8-4-2-3-5-9(8)11-10(7)6-12/h2-6,11H,1H3
• InChIKey: GHSUORIVDBPKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-1H-indole-2-carbaldehyde
• Synonyms: 3-Methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 5257-24-9
• MDL Number: MFCD00957066
• PubChem SID: 160978542
• PubChem CID: 277260

CALCULATED PROPERTIES

• Molar Refractivity: 48.6472 cm^3
• Polarizability: 19.240553 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.913332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2179327
• LogD (pH = 7.4): 2.2179325
• Log P: 2.2179327

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%