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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Related Compounds

4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
CID 62025188
2-(4-bromo-2,3-dioxoindol-1-yl)acetic acid
CID 16777655
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-chloroindole-2,3-dione
CID 62022928
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
4-bromo-1-(2-methylsulfonylethyl)indole-2,3-dione
CID 54937122
3-(4-bromo-2,3-dioxoindol-1-yl)propanehydrazide
CID 63579004
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1-thiophen-2-ylethanone
CID 63778575
4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79360551
7-fluoro-5-methyl-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
CID 62023101
4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
CID 18275178
2-(2-oxo-2-thiophen-2-ylethyl)-3H-isoindol-1-one
CID 62023811
4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
CID 65014892

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).