5-chloro-2,3,3-trimethyl-3H-indole

• ChemBase ID: 74546
• Molecular Formular: C11H12ClN
• Molecular Mass: 193.67268
• Monoisotopic Mass: 193.06582707
• SMILES: N1=C(C(c2c1ccc(c2)Cl)(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)C(C)(C)C(=N2)C
• InChI: InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3
• InChIKey: GSKATGIMEUGNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3,3-trimethyl-3H-indole
• IUPAC Traditional name: 5-chloro-2,3,3-trimethylindole
• Synonyms: 5-Chloro-2,3,3-trimethylindolenine; 5-Chloro-2,3,3-trimethyl-3H-indole

Database IDs

• CAS Number: 25981-83-3
• MDL Number: MFCD00126966
• PubChem SID: 162039465
• PubChem CID: 117694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7014463
• LogD (pH = 7.4): 3.8302526
• Log P: 3.8321776
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 21.36854 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold