2-tert-butyl-1H-indole-3-carbaldehyde

• ChemBase ID: 12226
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: [nH]1c(c(c2ccccc12)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1c2ccccc2[nH]c1C(C)(C)C
• InChI: InChI=1S/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3
• InChIKey: HKBWAYDAIZSXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-tert-butyl-1H-indole-3-carbaldehyde
• Synonyms: 2-tert-Butyl-1H-indole-3-carbaldehyde; 2-tert-Butyl-1H-indole-3-carboxaldehyde

Database IDs

• CAS Number: 29957-81-1
• MDL Number: MFCD01241608
• PubChem SID: 160975533
• PubChem CID: 2760965

CALCULATED PROPERTIES

• Acid pKa: 13.462811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2495675
• LogD (pH = 7.4): 3.2495673
• Log P: 3.2495675
• Molar Refractivity: 62.2719 cm^3
• Polarizability: 24.778011 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false