4-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 34097
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(c[nH]c2c1c(ccc2)C)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-9-10(7)8(6-12)5-11-9/h2-6,11H,1H3
• InChIKey: OXMKZTMGJSTKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-methyl-1H-indole-3-carbaldehyde
• Synonyms: 4-Methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 4771-48-6
• MDL Number: MFCD00049345
• PubChem SID: 160997404
• PubChem CID: 2762437

CALCULATED PROPERTIES

• Acid pKa: 13.96455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2979314
• LogD (pH = 7.4): 2.2979314
• Log P: 2.2979314
• Molar Refractivity: 48.7697 cm^3
• Polarizability: 19.239567 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%