2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide

C18H19N3O3S — CID 3441222

IUPAC2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(C=C3SC(=O)N(CC)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C18H19N3O3S/c1-3-11-6-5-7-13-12(9-20(16(11)13)10-15(19)22)8-14-17(23)21(4-2)18(24)25-14/h5-9H,3-4,10H2,1-2H3,(H2,19,22)
InChIKeyPBJOMTLCSITESJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.75
Rot. Bonds5

About 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide

2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 3441222) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID3441222
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(C=C3SC(=O)N(CC)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C18H19N3O3S/c1-3-11-6-5-7-13-12(9-20(16(11)13)10-15(19)22)8-14-17(23)21(4-2)18(24)25-14/h5-9H,3-4,10H2,1-2H3,(H2,19,22)
InChIKeyPBJOMTLCSITESJ-UHFFFAOYSA-N
XLogP2.75
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126149203
N-cyclopentyl-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]acetamide
CID 126152398
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135673
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142615
2-[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141157
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126139551
(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126146480
2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126148167
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126138793
2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126145130
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126142418
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 3441222) is 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is CCc1cccc2c(C=C3SC(=O)N(CC)C3=O)cn(CC(N)=O)c12.
What is the InChIKey of 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is PBJOMTLCSITESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-11-6-5-7-13-12(9-20(16(11)13)10-15(19)22)8-14-17(23)21(4-2)18(24)25-14/h5-9H,3-4,10H2,1-2H3,(H2,19,22).
What are the key properties of 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 3441222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).