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

C24H23N3O7 — CID 4023764

IUPACmethyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)C(C)n1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O7/c1-4-33-22(29)14(2)26-12-15(17-7-5-6-8-19(17)26)11-18-21(28)27(24(31)25-18)13-16-9-10-20(34-16)23(30)32-3/h5-12,14H,4,13H2,1-3H3,(H,25,31)
InChIKeyJAOHADUTHXWEGX-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.24
Rot. Bonds7

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

methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4023764) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID4023764
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Namemethyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)C(C)n1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O7/c1-4-33-22(29)14(2)26-12-15(17-7-5-6-8-19(17)26)11-18-21(28)27(24(31)25-18)13-16-9-10-20(34-16)23(30)32-3/h5-12,14H,4,13H2,1-3H3,(H,25,31)
InChIKeyJAOHADUTHXWEGX-UHFFFAOYSA-N
XLogP3.24
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[[(4Z)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281448
methyl 5-[[(4Z)-4-[(2-methoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6278722
methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3503705
methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403594
2-[1-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxypropanoic acid
CID 4008482
methyl 5-[[(4Z)-4-[(1-ethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6160275
methyl 5-[[(4Z)-4-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549546
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
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3720265
methyl 5-[[(4Z)-4-[[3-chloro-4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403092
2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 6281618

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of 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) is methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOC(=O)C(C)n1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21.
What is the InChIKey of methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is JAOHADUTHXWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-4-33-22(29)14(2)26-12-15(17-7-5-6-8-19(17)26)11-18-21(28)27(24(31)25-18)13-16-9-10-20(34-16)23(30)32-3/h5-12,14H,4,13H2,1-3H3,(H,25,31).
What are the key properties of methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 465.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4023764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).