methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C23H18N4O4 — CID 4032992

IUPACmethyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C23H18N4O4/c1-31-21(28)14-27-22(29)19(25-23(27)30)10-17-13-26(20-9-5-4-8-18(17)20)12-16-7-3-2-6-15(16)11-24/h2-10,13H,12,14H2,1H3,(H,25,30)
InChIKeyFMXYYNUOWAENCI-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 4032992) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID4032992
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namemethyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C23H18N4O4/c1-31-21(28)14-27-22(29)19(25-23(27)30)10-17-13-26(20-9-5-4-8-18(17)20)12-16-7-3-2-6-15(16)11-24/h2-10,13H,12,14H2,1H3,(H,25,30)
InChIKeyFMXYYNUOWAENCI-UHFFFAOYSA-N
XLogP2.63
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 126196064
2-[(4E)-4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126244969
methyl 5-[[(4Z)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281448
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1306478
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126235514
methyl 2-[4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 78414890
2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5455462
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 6182984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 4032992) is methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)NC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is FMXYYNUOWAENCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-31-21(28)14-27-22(29)19(25-23(27)30)10-17-13-26(20-9-5-4-8-18(17)20)12-16-7-3-2-6-15(16)11-24/h2-10,13H,12,14H2,1H3,(H,25,30).
What are the key properties of methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 414.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 4032992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).