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

C16H12BrNO2S — CID 79343664

IUPAC5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione
SMILESCc1ccc(C)c(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1
InChIInChI=1S/C16H12BrNO2S/c1-8-3-4-9(2)13(5-8)21-14-7-12-10(6-11(14)17)15(19)16(20)18-12/h3-7H,1-2H3,(H,18,19,20)
InChIKeyAGUSEUSQRJYPGV-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.35
Rot. Bonds2

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

5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione (PubChem CID 79343664) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione
PubChem CID79343664
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione
SMILESCc1ccc(C)c(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1
InChIInChI=1S/C16H12BrNO2S/c1-8-3-4-9(2)13(5-8)21-14-7-12-10(6-11(14)17)15(19)16(20)18-12/h3-7H,1-2H3,(H,18,19,20)
InChIKeyAGUSEUSQRJYPGV-UHFFFAOYSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione (CID 79343664) is 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione is Cc1ccc(C)c(Sc2cc3c(cc2Br)C(=O)C(=O)N3)c1.
What is the InChIKey of 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is AGUSEUSQRJYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-8-3-4-9(2)13(5-8)21-14-7-12-10(6-11(14)17)15(19)16(20)18-12/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione?
5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 362.25 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79343664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).