2,3,3,5-tetramethyl-3H-indole

• ChemBase ID: 294110
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: CC1=Nc2ccc(C)cc2C1(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(C)(C)C(=N2)C
• InChI: InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3
• InChIKey: RQVAPBRSUHSDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,5-tetramethyl-3H-indole
• IUPAC Traditional name: 2,3,3,5-tetramethylindole
• Synonyms: 2,3,3,5-Tetramethyl-3H-indole; 2,3,3,5-Tetramethyl-3H-indole; 2,3,3,5-Tetramethylindolenine; 2,3,3,5-四甲基吲哚

Database IDs

• CAS Number: 25981-82-2
• MDL Number: MFCD03093020
• PubChem SID: 180679641
• PubChem CID: 117693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5413234
• LogD (pH = 7.4): 3.738339
• Log P: 3.7415543
• Molar Refractivity: 57.721 cm^3
• Polarizability: 21.314915 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%