methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

C22H23N3O5S — CID 3895925

IUPACmethyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C22H23N3O5S/c1-30-20(27)14-24-12-15(16-7-3-4-8-17(16)24)11-18-21(28)25(22(29)31-18)13-19(26)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13-14H2,1H3
InChIKeyDJDXHAJANQSVJD-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 3895925) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID3895925
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C22H23N3O5S/c1-30-20(27)14-24-12-15(16-7-3-4-8-17(16)24)11-18-21(28)25(22(29)31-18)13-19(26)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13-14H2,1H3
InChIKeyDJDXHAJANQSVJD-UHFFFAOYSA-N
XLogP2.86
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126153249
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152179
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140086
methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126142542
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126130473
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
ethyl 2-[3-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126131396
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
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 3895925) is methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is DJDXHAJANQSVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-30-20(27)14-24-12-15(16-7-3-4-8-17(16)24)11-18-21(28)25(22(29)31-18)13-19(26)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13-14H2,1H3.
What are the key properties of methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 441.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 3895925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).