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

C13H6BrClN2O2S — CID 79335893

IUPAC6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(Br)cn3)c(Cl)cc2C1=O
InChIInChI=1S/C13H6BrClN2O2S/c14-6-1-2-11(16-5-6)20-10-4-9-7(3-8(10)15)12(18)13(19)17-9/h1-5H,(H,17,18,19)
InChIKeyXCPNOENVDSMHHP-UHFFFAOYSA-N
MW369.63 g/mol
LogP3.78
Rot. Bonds2

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

6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione (PubChem CID 79335893) has the molecular formula C13H6BrClN2O2S and a molecular weight of 369.63 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione
PubChem CID79335893
Molecular FormulaC13H6BrClN2O2S
Molecular Weight369.63 g/mol
Exact Mass367.90
IUPAC Name6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(Br)cn3)c(Cl)cc2C1=O
InChIInChI=1S/C13H6BrClN2O2S/c14-6-1-2-11(16-5-6)20-10-4-9-7(3-8(10)15)12(18)13(19)17-9/h1-5H,(H,17,18,19)
InChIKeyXCPNOENVDSMHHP-UHFFFAOYSA-N
XLogP3.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.63
LogP ≤ 53.78
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 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione (CID 79335893) is 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ccc(Br)cn3)c(Cl)cc2C1=O.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione?
The InChIKey is XCPNOENVDSMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN2O2S/c14-6-1-2-11(16-5-6)20-10-4-9-7(3-8(10)15)12(18)13(19)17-9/h1-5H,(H,17,18,19).
What are the key properties of 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione?
6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione has a molecular weight of 369.63 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)sulfanyl]-5-chloro-1H-indole-2,3-dione is sourced from PubChem (CID 79335893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).