N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

C25H22N4O4 — CID 122714867

IUPACN-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
SMILESCn1cc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21
InChIInChI=1S/C25H22N4O4/c1-28-14-17(19-4-2-3-5-21(19)28)12-23-25(31)20-7-6-18(13-22(20)33-23)32-15-24(30)27-9-11-29-10-8-26-16-29/h2-8,10,12-14,16H,9,11,15H2,1H3,(H,27,30)/b23-12-
InChIKeyLPMCSQHFAGGKGR-FMCGGJTJSA-N
MW442.48 g/mol
LogP3.19
Rot. Bonds7

About N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 122714867) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
PubChem CID122714867
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
SMILESCn1cc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21
InChIInChI=1S/C25H22N4O4/c1-28-14-17(19-4-2-3-5-21(19)28)12-23-25(31)20-7-6-18(13-22(20)33-23)32-15-24(30)27-9-11-29-10-8-26-16-29/h2-8,10,12-14,16H,9,11,15H2,1H3,(H,27,30)/b23-12-
InChIKeyLPMCSQHFAGGKGR-FMCGGJTJSA-N
XLogP3.19
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 163010924
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-pyridin-2-ylacetamide
CID 4906118
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979
2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471
2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 99928458
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4837582
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (CID 122714867) is N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is Cn1cc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The InChIKey is LPMCSQHFAGGKGR-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-28-14-17(19-4-2-3-5-21(19)28)12-23-25(31)20-7-6-18(13-22(20)33-23)32-15-24(30)27-9-11-29-10-8-26-16-29/h2-8,10,12-14,16H,9,11,15H2,1H3,(H,27,30)/b23-12-.
What are the key properties of N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 442.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2-[[(2Z)-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 122714867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).