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

C32H32N4O6S — CID 126132865

IUPACmethyl 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
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C32H32N4O6S/c1-4-21-8-6-10-26-22(18-34(30(21)26)19-28(37)33-17-25-9-7-15-42-25)16-27-31(39)36(32(43)35(27)20-29(38)40-3)23-11-13-24(14-12-23)41-5-2/h6-16,18H,4-5,17,19-20H2,1-3H3,(H,33,37)/b27-16-
InChIKeyCNJDKWLGCPUQPM-YUMHPJSZSA-N
MW600.70 g/mol
LogP4.66
Rot. Bonds11

About 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

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 (PubChem CID 126132865) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126132865
Molecular FormulaC32H32N4O6S
Molecular Weight600.70 g/mol
Exact Mass600.20
IUPAC Namemethyl 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
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C32H32N4O6S/c1-4-21-8-6-10-26-22(18-34(30(21)26)19-28(37)33-17-25-9-7-15-42-25)16-27-31(39)36(32(43)35(27)20-29(38)40-3)23-11-13-24(14-12-23)41-5-2/h6-16,18H,4-5,17,19-20H2,1-3H3,(H,33,37)/b27-16-
InChIKeyCNJDKWLGCPUQPM-YUMHPJSZSA-N
XLogP4.66
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126133788
methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126138546
2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
CID 126143082
2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126132412
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714060
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126151716
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
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126129329
methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064145
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126130522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1.
What is the InChIKey of 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?
The InChIKey is CNJDKWLGCPUQPM-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-4-21-8-6-10-26-22(18-34(30(21)26)19-28(37)33-17-25-9-7-15-42-25)16-27-31(39)36(32(43)35(27)20-29(38)40-3)23-11-13-24(14-12-23)41-5-2/h6-16,18H,4-5,17,19-20H2,1-3H3,(H,33,37)/b27-16-.
What are the key properties of 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?
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 has a molecular weight of 600.70 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126132865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).