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

• ChemBase ID: 17785
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c(c(c(n1CCO)C)C=O)cccc2
• Canonical SMILES: OCCn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C12H13NO2/c1-9-11(8-15)10-4-2-3-5-12(10)13(9)6-7-14/h2-5,8,14H,6-7H2,1H3
• InChIKey: PXLIAEHKAYGFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186549
• PubChem SID: 160981092
• PubChem CID: 3164610

CALCULATED PROPERTIES

• Acid pKa: 15.460914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5176455
• LogD (pH = 7.4): 1.5176455
• Log P: 1.5176455
• Molar Refractivity: 60.0672 cm^3
• Polarizability: 23.425463 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false