3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide

C25H19FN4O3 — CID 59190145

IUPAC3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
SMILESCn1cncc1CNC(=O)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1
InChIInChI=1S/C25H19FN4O3/c1-30-14-27-12-18(30)13-28-24(31)16-4-2-3-15(9-16)23-8-6-19(33-23)11-21-20-10-17(26)5-7-22(20)29-25(21)32/h2-12,14H,13H2,1H3,(H,28,31)(H,29,32)/b21-11+
InChIKeyCSIFVVAISBKGFU-SRZZPIQSSA-N
MW442.45 g/mol
LogP4.24
Rot. Bonds5

About 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide

3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide (PubChem CID 59190145) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
PubChem CID59190145
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
SMILESCn1cncc1CNC(=O)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1
InChIInChI=1S/C25H19FN4O3/c1-30-14-27-12-18(30)13-28-24(31)16-4-2-3-15(9-16)23-8-6-19(33-23)11-21-20-10-17(26)5-7-22(20)29-25(21)32/h2-12,14H,13H2,1H3,(H,28,31)(H,29,32)/b21-11+
InChIKeyCSIFVVAISBKGFU-SRZZPIQSSA-N
XLogP4.24
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 72539067
(3E)-3-[[5-[3-(2-cyclopropylacetyl)phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 159676343
3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538998
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-hydroxy-N-methylbenzamide
CID 143921870
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538984
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide
CID 59190311
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 59190107
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 70927308

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide (CID 59190145) is 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide is Cn1cncc1CNC(=O)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1.
What is the InChIKey of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide?
The InChIKey is CSIFVVAISBKGFU-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-30-14-27-12-18(30)13-28-24(31)16-4-2-3-15(9-16)23-8-6-19(33-23)11-21-20-10-17(26)5-7-22(20)29-25(21)32/h2-12,14H,13H2,1H3,(H,28,31)(H,29,32)/b21-11+.
What are the key properties of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide?
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide has a molecular weight of 442.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide is sourced from PubChem (CID 59190145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).