5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione

C13H10BrN3O2S — CID 79336599

IUPAC5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione
SMILESCc1cc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n(C)n1
InChIInChI=1S/C13H10BrN3O2S/c1-6-3-11(17(2)16-6)20-10-5-9-7(4-8(10)14)12(18)13(19)15-9/h3-5H,1-2H3,(H,15,18,19)
InChIKeyFQGPFYANJLJPGW-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione

5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione (PubChem CID 79336599) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione
PubChem CID79336599
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione
SMILESCc1cc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n(C)n1
InChIInChI=1S/C13H10BrN3O2S/c1-6-3-11(17(2)16-6)20-10-5-9-7(4-8(10)14)12(18)13(19)15-9/h3-5H,1-2H3,(H,15,18,19)
InChIKeyFQGPFYANJLJPGW-UHFFFAOYSA-N
XLogP2.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione (CID 79336599) is 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione is Cc1cc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n(C)n1.
What is the InChIKey of 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is FQGPFYANJLJPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c1-6-3-11(17(2)16-6)20-10-5-9-7(4-8(10)14)12(18)13(19)15-9/h3-5H,1-2H3,(H,15,18,19).
What are the key properties of 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione?
5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 352.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79336599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).