2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C23H19N5O3 — CID 73372484

IUPAC2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC#N)c4ccccc34)C2=O)c1
InChIInChI=1S/C23H19N5O3/c1-15-5-4-6-17(11-15)25-21(29)14-28-22(30)19(26-23(28)31)12-16-13-27(10-9-24)20-8-3-2-7-18(16)20/h2-8,11-13H,10,14H2,1H3,(H,25,29)(H,26,31)
InChIKeyHUOVKLQFGNJBIY-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.00
Rot. Bonds5

About 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 73372484) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID73372484
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC#N)c4ccccc34)C2=O)c1
InChIInChI=1S/C23H19N5O3/c1-15-5-4-6-17(11-15)25-21(29)14-28-22(30)19(26-23(28)31)12-16-13-27(10-9-24)20-8-3-2-7-18(16)20/h2-8,11-13H,10,14H2,1H3,(H,25,29)(H,26,31)
InChIKeyHUOVKLQFGNJBIY-UHFFFAOYSA-N
XLogP3.00
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 22306749
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 3620946
N-(3-methylphenyl)-2-[(4E)-4-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 44713993
2-[(4E)-4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126244969
2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile
CID 126240677
2-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 3389847
2-[(4E)-4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 6519870
2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 4097779
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3505703
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
2-[(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6036572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 73372484) is 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC#N)c4ccccc34)C2=O)c1.
What is the InChIKey of 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is HUOVKLQFGNJBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-15-5-4-6-17(11-15)25-21(29)14-28-22(30)19(26-23(28)31)12-16-13-27(10-9-24)20-8-3-2-7-18(16)20/h2-8,11-13H,10,14H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 413.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 73372484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).