2-tert-butyl-5-methyl-1H-indole

• ChemBase ID: 29847
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(C)(C)C
• InChI: InChI=1S/C13H17N/c1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4/h5-8,14H,1-4H3
• InChIKey: YFVKHVKAHXPBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-methyl-1H-indole
• IUPAC Traditional name: 2-tert-butyl-5-methyl-1H-indole
• Synonyms: 2-(Tert-butyl)-5-methyl-1H-indole

Database IDs

• CAS Number: 69622-41-9
• MDL Number: MFCD01463568
• PubChem SID: 160993154
• PubChem CID: 1239850

CALCULATED PROPERTIES

• Acid pKa: 16.49532
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.0504866
• LogD (pH = 7.4): 4.0504866
• Log P: 4.0504866
• Molar Refractivity: 60.7291 cm^3
• Polarizability: 24.718367 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%