5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione

C14H6BrCl2NO2S — CID 79343676

IUPAC5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(Cl)c(Cl)c3)c(Br)cc2C1=O
InChIInChI=1S/C14H6BrCl2NO2S/c15-8-4-7-11(18-14(20)13(7)19)5-12(8)21-6-1-2-9(16)10(17)3-6/h1-5H,(H,18,19,20)
InChIKeyMGNJDZYQYVEFMB-UHFFFAOYSA-N
MW403.08 g/mol
LogP5.04
Rot. Bonds2

About 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione

5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione (PubChem CID 79343676) has the molecular formula C14H6BrCl2NO2S and a molecular weight of 403.08 g/mol. Its IUPAC name is 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione
PubChem CID79343676
Molecular FormulaC14H6BrCl2NO2S
Molecular Weight403.08 g/mol
Exact Mass400.87
IUPAC Name5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ccc(Cl)c(Cl)c3)c(Br)cc2C1=O
InChIInChI=1S/C14H6BrCl2NO2S/c15-8-4-7-11(18-14(20)13(7)19)5-12(8)21-6-1-2-9(16)10(17)3-6/h1-5H,(H,18,19,20)
InChIKeyMGNJDZYQYVEFMB-UHFFFAOYSA-N
XLogP5.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.08
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-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 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione (CID 79343676) is 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ccc(Cl)c(Cl)c3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is MGNJDZYQYVEFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrCl2NO2S/c15-8-4-7-11(18-14(20)13(7)19)5-12(8)21-6-1-2-9(16)10(17)3-6/h1-5H,(H,18,19,20).
What are the key properties of 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione?
5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 403.08 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79343676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).