1,2,5-trimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 30468
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(c(n(c2c1cc(cc2)C)C)C)C=O
• Canonical SMILES: O=Cc1c2cc(C)ccc2n(c1C)C
• InChI: InChI=1S/C12H13NO/c1-8-4-5-12-10(6-8)11(7-14)9(2)13(12)3/h4-7H,1-3H3
• InChIKey: LKIGDPPNHGJUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2,5-trimethylindole-3-carbaldehyde
• Synonyms: 1,2,5-Trimethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07364558
• PubChem SID: 160993775
• PubChem CID: 4777693

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: 22.764797 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.197

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%