1-(2-methylpropyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 311809
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n1(cc(c2c1cccc2)C=O)CC(C)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(C)C
• InChI: InChI=1S/C13H15NO/c1-10(2)7-14-8-11(9-15)12-5-3-4-6-13(12)14/h3-6,8-10H,7H2,1-2H3
• InChIKey: FYPAEEAXXGSBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-methylpropyl)indole-3-carbaldehyde
• Synonyms: 1-isobutyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 433254-46-7
• MDL Number: MFCD03145662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2524893
• LogD (pH = 7.4): 3.2524893
• Log P: 3.2524893
• Molar Refractivity: 62.3694 cm^3
• Polarizability: 24.777374 Å^3
• Polar Surface Area: 22.0 Å^2