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

• ChemBase ID: 17895
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c([nH]c(c1C=O)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C=O)c([nH]2)C
• InChI: InChI=1S/C12H13NO/c1-3-9-4-5-12-10(6-9)11(7-14)8(2)13-12/h4-7,13H,3H2,1-2H3
• InChIKey: HYWQWDIYEYKJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-ethyl-2-methyl-1H-indole-3-carbaldehyde
• Synonyms: 5-Ethyl-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 876716-49-3
• MDL Number: MFCD07801126
• PubChem SID: 160981202
• PubChem CID: 6484169

CALCULATED PROPERTIES

• Acid pKa: 13.982101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9420614
• LogD (pH = 7.4): 2.9420614
• Log P: 2.9420614
• Molar Refractivity: 58.5204 cm^3
• Polarizability: 22.848984 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false