5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione

C13H8ClNO3S — CID 79336719

IUPAC5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(SCc3ccco3)c(Cl)cc2C1=O
InChIInChI=1S/C13H8ClNO3S/c14-9-4-8-10(15-13(17)12(8)16)5-11(9)19-6-7-2-1-3-18-7/h1-5H,6H2,(H,15,16,17)
InChIKeyWJASCTZIHBDGGH-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.36
Rot. Bonds3

About 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione

5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione (PubChem CID 79336719) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione
PubChem CID79336719
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(SCc3ccco3)c(Cl)cc2C1=O
InChIInChI=1S/C13H8ClNO3S/c14-9-4-8-10(15-13(17)12(8)16)5-11(9)19-6-7-2-1-3-18-7/h1-5H,6H2,(H,15,16,17)
InChIKeyWJASCTZIHBDGGH-UHFFFAOYSA-N
XLogP3.36
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.36
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-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione (CID 79336719) is 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione is O=C1Nc2cc(SCc3ccco3)c(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is WJASCTZIHBDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-9-4-8-10(15-13(17)12(8)16)5-11(9)19-6-7-2-1-3-18-7/h1-5H,6H2,(H,15,16,17).
What are the key properties of 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione?
5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 293.73 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(furan-2-ylmethylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 79336719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).