ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C25H22FN3O5S — CID 3291129

IUPACethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C25H22FN3O5S/c1-3-34-24(32)15(2)29-23(31)21(35-25(29)33)12-16-13-28(20-7-5-4-6-19(16)20)14-22(30)27-18-10-8-17(26)9-11-18/h4-13,15H,3,14H2,1-2H3,(H,27,30)
InChIKeyAXQKXRRQUVKJKI-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.41
Rot. Bonds7

About ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 3291129) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID3291129
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Nameethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C25H22FN3O5S/c1-3-34-24(32)15(2)29-23(31)21(35-25(29)33)12-16-13-28(20-7-5-4-6-19(16)20)14-22(30)27-18-10-8-17(26)9-11-18/h4-13,15H,3,14H2,1-2H3,(H,27,30)
InChIKeyAXQKXRRQUVKJKI-UHFFFAOYSA-N
XLogP4.41
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate 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

ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017557
ethyl (2R)-2-[(5E)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209683
ethyl (2S)-2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209682
methyl 2-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131893
2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617
ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126028191
methyl 2-[(5E)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6381294
2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126247431
N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126278320
3-[[3-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126023417
N-(4-fluorophenyl)-2-[3-[(3-oxo-1-benzothiophen-2-ylidene)methyl]indol-1-yl]acetamide
CID 3788355
methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126110284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 3291129) is ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)SC(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O.
What is the InChIKey of ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is AXQKXRRQUVKJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-3-34-24(32)15(2)29-23(31)21(35-25(29)33)12-16-13-28(20-7-5-4-6-19(16)20)14-22(30)27-18-10-8-17(26)9-11-18/h4-13,15H,3,14H2,1-2H3,(H,27,30).
What are the key properties of ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 495.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 3291129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).