2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H26N4O3S — CID 1006237

IUPAC2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCc1cccc2c(/C=C3/NC(=S)N(C)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12
InChIInChI=1S/C22H26N4O3S/c1-3-14-6-4-8-17-15(10-18-21(28)25(2)22(30)24-18)12-26(20(14)17)13-19(27)23-11-16-7-5-9-29-16/h4,6,8,10,12,16H,3,5,7,9,11,13H2,1-2H3,(H,23,27)(H,24,30)/b18-10+/t16-/m1/s1
InChIKeyKMBZKANPCUTVOD-VHWUNXFSSA-N
MW426.54 g/mol
LogP2.19
Rot. Bonds6

About 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1006237) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID1006237
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCc1cccc2c(/C=C3/NC(=S)N(C)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12
InChIInChI=1S/C22H26N4O3S/c1-3-14-6-4-8-17-15(10-18-21(28)25(2)22(30)24-18)12-26(20(14)17)13-19(27)23-11-16-7-5-9-29-16/h4,6,8,10,12,16H,3,5,7,9,11,13H2,1-2H3,(H,23,27)(H,24,30)/b18-10+/t16-/m1/s1
InChIKeyKMBZKANPCUTVOD-VHWUNXFSSA-N
XLogP2.19
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-cyclohexyl-2-[7-ethyl-3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714356
2-(7-ethyl-3-formylindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2943497
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126134649
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
2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126137151
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126141098
2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126149558
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714198
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714218
5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCc1cccc2c(/C=C3/NC(=S)N(C)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12.
What is the InChIKey of 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is KMBZKANPCUTVOD-VHWUNXFSSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-14-6-4-8-17-15(10-18-21(28)25(2)22(30)24-18)12-26(20(14)17)13-19(27)23-11-16-7-5-9-29-16/h4,6,8,10,12,16H,3,5,7,9,11,13H2,1-2H3,(H,23,27)(H,24,30)/b18-10+/t16-/m1/s1.
What are the key properties of 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).