(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C27H28N4O2S — CID 44714014

IUPAC(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12
InChIInChI=1S/C27H28N4O2S/c1-2-19-10-9-13-22-20(17-30(25(19)22)18-24(32)29-14-7-4-8-15-29)16-23-26(33)31(27(34)28-23)21-11-5-3-6-12-21/h3,5-6,9-13,16-17H,2,4,7-8,14-15,18H2,1H3,(H,28,34)/b23-16-
InChIKeyUHQNWNWGYXPOLE-KQWNVCNZSA-N
MW472.61 g/mol
LogP4.48
Rot. Bonds5

About (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714014) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714014
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12
InChIInChI=1S/C27H28N4O2S/c1-2-19-10-9-13-22-20(17-30(25(19)22)18-24(32)29-14-7-4-8-15-29)16-23-26(33)31(27(34)28-23)21-11-5-3-6-12-21/h3,5-6,9-13,16-17H,2,4,7-8,14-15,18H2,1H3,(H,28,34)/b23-16-
InChIKeyUHQNWNWGYXPOLE-KQWNVCNZSA-N
XLogP4.48
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126143973
2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione
CID 126135902
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126151304
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126141596
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 44714226
N-cyclohexyl-2-[7-ethyl-3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714356
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(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
2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006237
(5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126139507
2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5198501

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 44714014) is (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12.
What is the InChIKey of (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UHQNWNWGYXPOLE-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-2-19-10-9-13-22-20(17-30(25(19)22)18-24(32)29-14-7-4-8-15-29)16-23-26(33)31(27(34)28-23)21-11-5-3-6-12-21/h3,5-6,9-13,16-17H,2,4,7-8,14-15,18H2,1H3,(H,28,34)/b23-16-.
What are the key properties of (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).