1,2,6-trimethyl-1H-indole

• ChemBase ID: 36087
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1c(cc2n(c(cc2c1)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C
• InChI: InChI=1S/C11H13N/c1-8-4-5-10-7-9(2)12(3)11(10)6-8/h4-7H,1-3H3
• InChIKey: YDGKKDDCAQKJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,6-trimethyl-1H-indole
• IUPAC Traditional name: 1,2,6-trimethylindole
• Synonyms: 1,2,6-Trimethyl-1H-indole

Database IDs

• MDL Number: MFCD07364677
• PubChem SID: 160999394
• PubChem CID: 4777831

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0086665
• LogD (pH = 7.4): 3.0086665
• Log P: 3.0086665
• Molar Refractivity: 52.2321 cm^3
• Polarizability: 20.940292 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false