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

C15H13N3O4 — CID 6182984

IUPACmethyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H13N3O4/c1-22-13(19)8-18-7-9(10-4-2-3-5-12(10)18)6-11-14(20)17-15(21)16-11/h2-7H,8H2,1H3,(H2,16,17,20,21)/b11-6+
InChIKeyWUDSGFIAKURCIL-IZZDOVSWSA-N
MW299.29 g/mol
LogP0.99
Rot. Bonds3

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

methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (PubChem CID 6182984) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
PubChem CID6182984
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H13N3O4/c1-22-13(19)8-18-7-9(10-4-2-3-5-12(10)18)6-11-14(20)17-15(21)16-11/h2-7H,8H2,1H3,(H2,16,17,20,21)/b11-6+
InChIKeyWUDSGFIAKURCIL-IZZDOVSWSA-N
XLogP0.99
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.99
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

methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 126196064
2-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 2266112
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
(5E)-5-[(1-prop-2-enylindol-3-yl)methylidene]imidazolidine-2,4-dione
CID 930056
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
CID 155388733
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 137107315
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 162786971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (CID 6182984) is methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is WUDSGFIAKURCIL-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-22-13(19)8-18-7-9(10-4-2-3-5-12(10)18)6-11-14(20)17-15(21)16-11/h2-7H,8H2,1H3,(H2,16,17,20,21)/b11-6+.
What are the key properties of methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 299.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 6182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).