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

C20H23BrN4O3S — CID 44714140

IUPAC2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C20H23BrN4O3S/c1-3-25-19(27)16(23-20(25)29)9-13-11-24(12-18(26)22-7-4-8-28-2)17-6-5-14(21)10-15(13)17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,26)(H,23,29)/b16-9-
InChIKeyFEUBLFVNMMSYDI-SXGWCWSVSA-N
MW479.40 g/mol
LogP2.63
Rot. Bonds8

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

2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 44714140) has the molecular formula C20H23BrN4O3S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID44714140
Molecular FormulaC20H23BrN4O3S
Molecular Weight479.40 g/mol
Exact Mass478.07
IUPAC Name2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C20H23BrN4O3S/c1-3-25-19(27)16(23-20(25)29)9-13-11-24(12-18(26)22-7-4-8-28-2)17-6-5-14(21)10-15(13)17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,26)(H,23,29)/b16-9-
InChIKeyFEUBLFVNMMSYDI-SXGWCWSVSA-N
XLogP2.63
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.63
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126141164
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-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714198
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
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
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-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21374199
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126145201
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-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126155093
2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 2188648
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126201058

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 44714140) is 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)NC1=S.
What is the InChIKey of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is FEUBLFVNMMSYDI-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H23BrN4O3S/c1-3-25-19(27)16(23-20(25)29)9-13-11-24(12-18(26)22-7-4-8-28-2)17-6-5-14(21)10-15(13)17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,26)(H,23,29)/b16-9-.
What are the key properties of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 479.40 g/mol, XLogP of 2.63, 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)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 44714140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).