2-(2H3)methyl-2,3-dihydro-1H-indole

• ChemBase ID: 173648
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c1ccc2c(c1)NC(C2)C
• Canonical SMILES: CC1Cc2c(N1)cccc2
• InChI: InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3
• InChIKey: QRWRJDVVXAXGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-(^2H₃)methyl-2,3-dihydro-1H-indole
• Synonyms: 2,3-Dihydro-2-methyl-1H-indole-d3; NSC 65598-d3; α-Methyldihydroindole-d3; 2-Methylindoline-d3

Database IDs

• PubChem SID: 164229558
• PubChem CID: 71750313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8581741
• LogD (pH = 7.4): 1.9019004
• Log P: 1.9024875
• Molar Refractivity: 43.9802 cm^3
• Polarizability: 16.211433 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Methanol
• Apperance: Colourless Liquid

DETAILS

Toronto Research Chemicals - M313492

Intermediate in the production of various labelled indole derivatives

REFERENCES

• Severino, B., et al.: Bioorg. Med. Chem., 16, 6009 (2008)
• Zlotos, D., et al.: J. Med. Chem., 52, 826 (2008)