methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C24H17N5O7 — CID 3503705

IUPACmethyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cn(-c4ccc([N+](=O)[O-])cn4)c4ccccc34)C2=O)o1
InChIInChI=1S/C24H17N5O7/c1-35-23(31)20-8-7-16(36-20)13-28-22(30)18(26-24(28)32)10-14-12-27(19-5-3-2-4-17(14)19)21-9-6-15(11-25-21)29(33)34/h2-12H,13H2,1H3,(H,26,32)
InChIKeyNIHJEWNLKYQANH-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.41
Rot. Bonds6

About methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3503705) has the molecular formula C24H17N5O7 and a molecular weight of 487.43 g/mol. Its IUPAC name is methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3503705
Molecular FormulaC24H17N5O7
Molecular Weight487.43 g/mol
Exact Mass487.11
IUPAC Namemethyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cn(-c4ccc([N+](=O)[O-])cn4)c4ccccc34)C2=O)o1
InChIInChI=1S/C24H17N5O7/c1-35-23(31)20-8-7-16(36-20)13-28-22(30)18(26-24(28)32)10-14-12-27(19-5-3-2-4-17(14)19)21-9-6-15(11-25-21)29(33)34/h2-12H,13H2,1H3,(H,26,32)
InChIKeyNIHJEWNLKYQANH-UHFFFAOYSA-N
XLogP3.41
TPSA149.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281480
methyl 5-[[(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402459
methyl 5-[[(4Z)-4-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6077116
methyl 5-[[(4Z)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281448
methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4023764
methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4655588
methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403574
methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5137551
methyl 5-[[(4Z)-4-[[3-bromo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404276
methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3560349
methyl 5-[[(4Z)-4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402862
methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549307

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3503705) is methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cn(-c4ccc([N+](=O)[O-])cn4)c4ccccc34)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is NIHJEWNLKYQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O7/c1-35-23(31)20-8-7-16(36-20)13-28-22(30)18(26-24(28)32)10-14-12-27(19-5-3-2-4-17(14)19)21-9-6-15(11-25-21)29(33)34/h2-12H,13H2,1H3,(H,26,32).
What are the key properties of methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 487.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3503705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).