5-methoxy-2-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 173019
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cc(cc2c1NC(C2)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC(N2)C
• InChI: InChI=1S/C10H13NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-4,6-7,11H,5H2,1-2H3
• InChIKey: MKZAAOOSZBRZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-methoxy-2-methyl-2,3-dihydro-1H-indole
• Synonyms: 2-Methyl-5-methoxyindoline; 2,3-Dihydro-5-methoxy-2-methyl-1H-indole; 5-Methoxy-2-methylindoline

Database IDs

• CAS Number: 41568-27-8
• PubChem SID: 164228929
• PubChem CID: 10797090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.397311
• LogD (pH = 7.4): 1.7381425
• Log P: 1.7448162
• Molar Refractivity: 50.4434 cm^3
• Polarizability: 18.702885 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - M264410

Used in the preparation of indole-3-acetamides, inhibitors of phospholipase A2.

REFERENCES

• Dillard, R. et al.; J. Med. Chem. 39, 5137 (1996)