2-methyl-1-nitroso-2,3-dihydro-1H-indole

• ChemBase ID: 175485
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1ccc2c(c1)CC(N2N=O)C
• Canonical SMILES: O=NN1C(C)Cc2c1cccc2
• InChI: InChI=1S/C9H10N2O/c1-7-6-8-4-2-3-5-9(8)11(7)10-12/h2-5,7H,6H2,1H3
• InChIKey: KBCZSFIDYXEMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitroso-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-methyl-1-nitroso-2,3-dihydroindole
• Synonyms: 2,3-Dihydro-2-methyl-1-nitroso-1H-indole; (+/-)-2,3-Dihydro-2-methyl-1-nitroso-1H-indole; rac 1-Nitroso-2-methylindoline

Database IDs

• CAS Number: 85440-79-5
• PubChem SID: 164231395
• PubChem CID: 12598926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1530359
• LogD (pH = 7.4): 2.1530359
• Log P: 2.1530359
• Molar Refractivity: 47.5565 cm^3
• Polarizability: 17.279707 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N529945

Indapamide (I500100) impurity.

REFERENCES

• Padval, M., et al.: J. Pharm. Biomed. Anal., 10, 1033 (1993)
• Ozden, T., et al.: Pharm. Pharmacol. Commun., 4, 397 (1993)