2-tert-butyl-7-methyl-1H-indole

• ChemBase ID: 42735
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: [nH]1c(cc2c1c(ccc2)C)C(C)(C)C
• Canonical SMILES: Cc1cccc2c1[nH]c(c2)C(C)(C)C
• InChI: InChI=1S/C13H17N/c1-9-6-5-7-10-8-11(13(2,3)4)14-12(9)10/h5-8,14H,1-4H3
• InChIKey: WVIIEDLFBUMOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7-methyl-1H-indole
• IUPAC Traditional name: 2-tert-butyl-7-methyl-1H-indole
• Synonyms: 2-(tert-Butyl)-7-methyl-1H-indole

Database IDs

• CAS Number: 69622-42-0
• MDL Number: MFCD05224832
• PubChem SID: 162047498
• PubChem CID: 6991891

CALCULATED PROPERTIES

• Acid pKa: 16.561117
• 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: 24.719652 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 °C; 99°C

Safety Information

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

Product Information

• Purity: >95%