4,6-dimethyl-1H-indole

• ChemBase ID: 810571
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1cc2c(cc(cc2[nH]1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)[nH]cc2
• InChI: InChI=1S/C10H11N/c1-7-5-8(2)9-3-4-11-10(9)6-7/h3-6,11H,1-2H3
• InChIKey: WUCQJZHJZJSFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1H-indole
• IUPAC Traditional name: 4,6-dimethyl-1H-indole
• Synonyms: 4,6-DIMETHYLINDOLE

Database IDs

• CAS Number: 75948-77-5

CALCULATED PROPERTIES

• Acid pKa: 17.039656
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0988505
• LogD (pH = 7.4): 3.0988505
• Log P: 3.0988505
• Molar Refractivity: 47.2269 cm^3
• Polarizability: 19.184399 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%