6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione

C13H6BrFN2O2S — CID 80758295

IUPAC6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccc3Br)c(F)cc2C1=O
InChIInChI=1S/C13H6BrFN2O2S/c14-7-2-1-3-16-13(7)20-10-5-9-6(4-8(10)15)11(18)12(19)17-9/h1-5H,(H,17,18,19)
InChIKeyGIFXBAVMGBPECU-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.27
Rot. Bonds2

About 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione

6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (PubChem CID 80758295) has the molecular formula C13H6BrFN2O2S and a molecular weight of 353.17 g/mol. Its IUPAC name is 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
PubChem CID80758295
Molecular FormulaC13H6BrFN2O2S
Molecular Weight353.17 g/mol
Exact Mass351.93
IUPAC Name6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccc3Br)c(F)cc2C1=O
InChIInChI=1S/C13H6BrFN2O2S/c14-7-2-1-3-16-13(7)20-10-5-9-6(4-8(10)15)11(18)12(19)17-9/h1-5H,(H,17,18,19)
InChIKeyGIFXBAVMGBPECU-UHFFFAOYSA-N
XLogP3.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (CID 80758295) is 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ncccc3Br)c(F)cc2C1=O.
What is the InChIKey of 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The InChIKey is GIFXBAVMGBPECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O2S/c14-7-2-1-3-16-13(7)20-10-5-9-6(4-8(10)15)11(18)12(19)17-9/h1-5H,(H,17,18,19).
What are the key properties of 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione has a molecular weight of 353.17 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-pyridinyl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80758295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).