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

C13H6Br2N2O2S — CID 79336392

IUPAC5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccc3Br)c(Br)cc2C1=O
InChIInChI=1S/C13H6Br2N2O2S/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)
InChIKeyNCCMDSWCUCYSMA-UHFFFAOYSA-N
MW414.08 g/mol
LogP3.89
Rot. Bonds2

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

5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 79336392) has the molecular formula C13H6Br2N2O2S and a molecular weight of 414.08 g/mol. Its IUPAC name is 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
PubChem CID79336392
Molecular FormulaC13H6Br2N2O2S
Molecular Weight414.08 g/mol
Exact Mass411.85
IUPAC Name5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncccc3Br)c(Br)cc2C1=O
InChIInChI=1S/C13H6Br2N2O2S/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)
InChIKeyNCCMDSWCUCYSMA-UHFFFAOYSA-N
XLogP3.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione (CID 79336392) is 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ncccc3Br)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is NCCMDSWCUCYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2N2O2S/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 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 414.08 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3-bromo-2-pyridinyl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).