5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione

C13H14ClNO2S — CID 107750447

IUPAC5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESCC(C)C(C)Sc1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C13H14ClNO2S/c1-6(2)7(3)18-11-5-10-8(4-9(11)14)12(16)13(17)15-10/h4-7H,1-3H3,(H,15,16,17)
InChIKeyHKDCDVMRUBZHQR-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.61
Rot. Bonds3

About 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione

5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione (PubChem CID 107750447) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione
PubChem CID107750447
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESCC(C)C(C)Sc1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C13H14ClNO2S/c1-6(2)7(3)18-11-5-10-8(4-9(11)14)12(16)13(17)15-10/h4-7H,1-3H3,(H,15,16,17)
InChIKeyHKDCDVMRUBZHQR-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.61
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-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione (CID 107750447) is 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione is CC(C)C(C)Sc1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is HKDCDVMRUBZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-6(2)7(3)18-11-5-10-8(4-9(11)14)12(16)13(17)15-10/h4-7H,1-3H3,(H,15,16,17).
What are the key properties of 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione?
5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 283.78 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-methylbutan-2-ylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 107750447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).