1-(2-methoxyethyl)-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 31388
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(c(n(c2c1cccc2)CCOC)C)C=O
• Canonical SMILES: COCCn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C13H15NO2/c1-10-12(9-15)11-5-3-4-6-13(11)14(10)7-8-16-2/h3-6,9H,7-8H2,1-2H3
• InChIKey: ZDRHAVRVWJVIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-methylindole-3-carbaldehyde
• Synonyms: 1-(2-Methoxy-ethyl)-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07400596
• PubChem SID: 160994695
• PubChem CID: 6497062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.160772
• LogD (pH = 7.4): 2.160772
• Log P: 2.160772
• Molar Refractivity: 64.8184 cm^3
• Polarizability: 25.345613 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false