2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C24H23BrN4O3S — CID 126141164

IUPAC2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C24H23BrN4O3S/c1-32-11-5-10-26-22(30)15-28-14-16(19-13-17(25)8-9-21(19)28)12-20-23(31)29(24(33)27-20)18-6-3-2-4-7-18/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,26,30)(H,27,33)/b20-12-
InChIKeyOOEUJXLKKDVAIR-NDENLUEZSA-N
MW527.44 g/mol
LogP3.82
Rot. Bonds8

About 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126141164) has the molecular formula C24H23BrN4O3S and a molecular weight of 527.44 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126141164
Molecular FormulaC24H23BrN4O3S
Molecular Weight527.44 g/mol
Exact Mass526.07
IUPAC Name2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C24H23BrN4O3S/c1-32-11-5-10-26-22(30)15-28-14-16(19-13-17(25)8-9-21(19)28)12-20-23(31)29(24(33)27-20)18-6-3-2-4-7-18/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,26,30)(H,27,33)/b20-12-
InChIKeyOOEUJXLKKDVAIR-NDENLUEZSA-N
XLogP3.82
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140
2-[3-[(Z)-[1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714154
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126135837
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155336
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126130995
2-[5-bromo-3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126134977
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21374199
2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155078
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126131111
2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714211

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126141164) is 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is OOEUJXLKKDVAIR-NDENLUEZSA-N. The full InChI is InChI=1S/C24H23BrN4O3S/c1-32-11-5-10-26-22(30)15-28-14-16(19-13-17(25)8-9-21(19)28)12-20-23(31)29(24(33)27-20)18-6-3-2-4-7-18/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,26,30)(H,27,33)/b20-12-.
What are the key properties of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 527.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).