(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

C16H12BrNO2S — CID 2204400

IUPAC(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESCCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrNO2S/c1-2-18-13-6-5-10(17)8-11(13)12(16(18)20)9-14(19)15-4-3-7-21-15/h3-9H,2H2,1H3/b12-9-
InChIKeyOWHUNOHTISIBKW-XFXZXTDPSA-N
MW362.25 g/mol
LogP4.14
Rot. Bonds3

About (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (PubChem CID 2204400) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
PubChem CID2204400
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESCCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrNO2S/c1-2-18-13-6-5-10(17)8-11(13)12(16(18)20)9-14(19)15-4-3-7-21-15/h3-9H,2H2,1H3/b12-9-
InChIKeyOWHUNOHTISIBKW-XFXZXTDPSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
CID 2949163
(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
CID 2204511
(3Z)-5-bromo-1-methyl-3-(thiophen-2-ylmethylidene)indol-2-one
CID 2424460
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
(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
CID 126200184
(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate
CID 52958697
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 2880226
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233
(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The IUPAC name of (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (CID 2204400) is (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The canonical SMILES for (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is CCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21.
What is the InChIKey of (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The InChIKey is OWHUNOHTISIBKW-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-2-18-13-6-5-10(17)8-11(13)12(16(18)20)9-14(19)15-4-3-7-21-15/h3-9H,2H2,1H3/b12-9-.
What are the key properties of (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one has a molecular weight of 362.25 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is sourced from PubChem (CID 2204400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).