5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione

C12H6BrN3O2S — CID 79336042

IUPAC5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3cnccn3)c(Br)cc2C1=O
InChIInChI=1S/C12H6BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-5-14-1-2-15-10/h1-5H,(H,16,17,18)
InChIKeyVTOFHOLTDHGBBU-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.53
Rot. Bonds2

About 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione

5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione (PubChem CID 79336042) has the molecular formula C12H6BrN3O2S and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione
PubChem CID79336042
Molecular FormulaC12H6BrN3O2S
Molecular Weight336.17 g/mol
Exact Mass334.94
IUPAC Name5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3cnccn3)c(Br)cc2C1=O
InChIInChI=1S/C12H6BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-5-14-1-2-15-10/h1-5H,(H,16,17,18)
InChIKeyVTOFHOLTDHGBBU-UHFFFAOYSA-N
XLogP2.53
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.53
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-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione (CID 79336042) is 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione is O=C1Nc2cc(Sc3cnccn3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione?
The InChIKey is VTOFHOLTDHGBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN3O2S/c13-7-3-6-8(16-12(18)11(6)17)4-9(7)19-10-5-14-1-2-15-10/h1-5H,(H,16,17,18).
What are the key properties of 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione?
5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione has a molecular weight of 336.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-pyrazin-2-ylsulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).