4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione

C14H8BrNO3S — CID 62025005

IUPAC4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1cccs1
InChIInChI=1S/C14H8BrNO3S/c15-8-3-1-4-9-12(8)13(18)14(19)16(9)7-10(17)11-5-2-6-20-11/h1-6H,7H2
InChIKeyASWDUMGGFMYSMV-UHFFFAOYSA-N
MW350.19 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione

4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione (PubChem CID 62025005) has the molecular formula C14H8BrNO3S and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
PubChem CID62025005
Molecular FormulaC14H8BrNO3S
Molecular Weight350.19 g/mol
Exact Mass348.94
IUPAC Name4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1cccs1
InChIInChI=1S/C14H8BrNO3S/c15-8-3-1-4-9-12(8)13(18)14(19)16(9)7-10(17)11-5-2-6-20-11/h1-6H,7H2
InChIKeyASWDUMGGFMYSMV-UHFFFAOYSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
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 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione (CID 62025005) is 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione is O=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1cccs1.
What is the InChIKey of 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione?
The InChIKey is ASWDUMGGFMYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3S/c15-8-3-1-4-9-12(8)13(18)14(19)16(9)7-10(17)11-5-2-6-20-11/h1-6H,7H2.
What are the key properties of 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione?
4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione has a molecular weight of 350.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione is sourced from PubChem (CID 62025005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).