methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C25H24FN3O3S — CID 44714423

IUPACmethyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H24FN3O3S/c1-4-17-6-5-7-20-18(14-28(23(17)20)13-16-8-10-19(26)11-9-16)12-21-24(31)27(2)25(33)29(21)15-22(30)32-3/h5-12,14H,4,13,15H2,1-3H3/b21-12-
InChIKeyBLVQRPNXDWEDGZ-MTJSOVHGSA-N
MW465.55 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 44714423) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID44714423
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H24FN3O3S/c1-4-17-6-5-7-20-18(14-28(23(17)20)13-16-8-10-19(26)11-9-16)12-21-24(31)27(2)25(33)29(21)15-22(30)32-3/h5-12,14H,4,13,15H2,1-3H3/b21-12-
InChIKeyBLVQRPNXDWEDGZ-MTJSOVHGSA-N
XLogP3.96
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
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-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126132002
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155124
methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126146401
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
N-cyclopentyl-2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714219
methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126216302
methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126132865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 44714423) is methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccc(F)cc3)c12.
What is the InChIKey of methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is BLVQRPNXDWEDGZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-4-17-6-5-7-20-18(14-28(23(17)20)13-16-8-10-19(26)11-9-16)12-21-24(31)27(2)25(33)29(21)15-22(30)32-3/h5-12,14H,4,13,15H2,1-3H3/b21-12-.
What are the key properties of methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 465.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 44714423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).