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

• ChemBase ID: 17788
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c(c(n1CCCO)C)C=O)cccc2
• Canonical SMILES: OCCCn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C13H15NO2/c1-10-12(9-16)11-5-2-3-6-13(11)14(10)7-4-8-15/h2-3,5-6,9,15H,4,7-8H2,1H3
• InChIKey: KTUIVMMMHDVNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186551
• PubChem SID: 160981095
• PubChem CID: 6494470

CALCULATED PROPERTIES

• Acid pKa: 15.92314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5776052
• LogD (pH = 7.4): 1.5776052
• Log P: 1.5776052
• Molar Refractivity: 64.9326 cm^3
• Polarizability: 25.270983 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false