6-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 292609
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: Cc1cc2c(cc([nH]2)C=O)cc1
• Canonical SMILES: O=Cc1cc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C10H9NO/c1-7-2-3-8-5-9(6-12)11-10(8)4-7/h2-6,11H,1H3
• InChIKey: XOVLTOCIBJOEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 6-methyl-1H-indole-2-carbaldehyde
• Synonyms: 6-Methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 56813-20-8
• PubChem SID: 180678140
• PubChem CID: 820975

CALCULATED PROPERTIES

• Acid pKa: 12.972941
• 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: 19.238869 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%