6-tert-butyl-1H-indole

• ChemBase ID: 810572
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1cc2ccc(cc2[nH]1)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)[nH]cc2)(C)C
• InChI: InChI=1S/C12H15N/c1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4-8,13H,1-3H3
• InChIKey: VNMQJWPTYZPZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1H-indole
• IUPAC Traditional name: 6-tert-butyl-1H-indole
• Synonyms: 6-TERT-BUTYLINDOLE

Database IDs

• CAS Number: 887581-54-6

CALCULATED PROPERTIES

• Acid pKa: 16.55691
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.617064
• LogD (pH = 7.4): 3.617064
• Log P: 3.617064
• Molar Refractivity: 55.8104 cm^3
• Polarizability: 22.95793 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%