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

• ChemBase ID: 15236
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c([nH]c(c1C)C=O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C=O
• InChI: InChI=1S/C11H11NO2/c1-7-9-5-8(14-2)3-4-10(9)12-11(7)6-13/h3-6,12H,1-2H3
• InChIKey: HBQUHHXDJIUUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-3-methyl-1H-indole-2-carbaldehyde
• Synonyms: 5-Methoxy-3-methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 30464-90-5
• MDL Number: MFCD06011082
• PubChem SID: 160978543
• PubChem CID: 1132872

CALCULATED PROPERTIES

• Acid pKa: 14.190187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0602615
• LogD (pH = 7.4): 2.0602612
• Log P: 2.0602615
• Molar Refractivity: 55.1104 cm^3
• Polarizability: 21.722235 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false