3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole

C13H11N3O5S — CID 66852323

IUPAC3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H11N3O5S/c1-8-13(9(2)21-14-8)22(19,20)15-6-5-10-7-11(16(17)18)3-4-12(10)15/h3-7H,1-2H3
InChIKeyJPYLEGVMLOQKSF-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.39
Rot. Bonds3

About 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole

3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole (PubChem CID 66852323) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole
PubChem CID66852323
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H11N3O5S/c1-8-13(9(2)21-14-8)22(19,20)15-6-5-10-7-11(16(17)18)3-4-12(10)15/h3-7H,1-2H3
InChIKeyJPYLEGVMLOQKSF-UHFFFAOYSA-N
XLogP2.39
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole (CID 66852323) is 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole?
The InChIKey is JPYLEGVMLOQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-8-13(9(2)21-14-8)22(19,20)15-6-5-10-7-11(16(17)18)3-4-12(10)15/h3-7H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole?
3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole has a molecular weight of 321.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole is sourced from PubChem (CID 66852323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).