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

• ChemBase ID: 17080
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c([nH]c(c1C=O)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C=O)c([nH]2)C
• InChI: InChI=1S/C11H11NO2/c1-7-10(6-13)9-5-8(14-2)3-4-11(9)12-7/h3-6,12H,1-2H3
• InChIKey: KDXXXECBTWLZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186385
• PubChem SID: 160980387
• PubChem CID: 3159580

CALCULATED PROPERTIES

• Acid pKa: 14.03506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8264002
• LogD (pH = 7.4): 1.8264002
• Log P: 1.8264002
• Molar Refractivity: 55.3414 cm^3
• Polarizability: 21.72015 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