5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

C16H12BrNO2S — CID 2949163

IUPAC5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESCc1cc(Br)cc2c1N(C)C(=O)C2=CC(=O)c1cccs1
InChIInChI=1S/C16H12BrNO2S/c1-9-6-10(17)7-11-12(16(20)18(2)15(9)11)8-13(19)14-4-3-5-21-14/h3-8H,1-2H3
InChIKeyUYTWLHVVZDJVDJ-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.06
Rot. Bonds2

About 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (PubChem CID 2949163) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.

Molecular Properties

Compound Name5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
PubChem CID2949163
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESCc1cc(Br)cc2c1N(C)C(=O)C2=CC(=O)c1cccs1
InChIInChI=1S/C16H12BrNO2S/c1-9-6-10(17)7-11-12(16(20)18(2)15(9)11)8-13(19)14-4-3-5-21-14/h3-8H,1-2H3
InChIKeyUYTWLHVVZDJVDJ-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
CID 2204400
6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171145482
(3Z)-5-bromo-1-methyl-3-(thiophen-2-ylmethylidene)indol-2-one
CID 2424460
(2Z,5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-methyl-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-4-one
CID 8831524
(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
CID 2204511
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
3-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61355011
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The IUPAC name of 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (CID 2949163) is 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.
What is the SMILES notation for 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The canonical SMILES for 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is Cc1cc(Br)cc2c1N(C)C(=O)C2=CC(=O)c1cccs1.
What is the InChIKey of 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The InChIKey is UYTWLHVVZDJVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-9-6-10(17)7-11-12(16(20)18(2)15(9)11)8-13(19)14-4-3-5-21-14/h3-8H,1-2H3.
What are the key properties of 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one has a molecular weight of 362.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is sourced from PubChem (CID 2949163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).