1,2,6-trimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 17083
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c(n(c(c1C=O)C)C)cc(cc2)C
• Canonical SMILES: O=Cc1c(C)n(c2c1ccc(c2)C)C
• InChI: InChI=1S/C12H13NO/c1-8-4-5-10-11(7-14)9(2)13(3)12(10)6-8/h4-7H,1-3H3
• InChIKey: YBGXUYISVFDXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,6-trimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2,6-trimethylindole-3-carbaldehyde
• Synonyms: 1,2,6-Trimethyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 842971-69-1
• MDL Number: MFCD06589824
• PubChem SID: 160980390
• PubChem CID: 3159582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.721169
• LogD (pH = 7.4): 2.721169
• Log P: 2.721169
• Molar Refractivity: 58.8161 cm^3
• Polarizability: 22.764496 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false