4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide

C25H25FN2O4 — CID 58926418

IUPAC4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C25H25FN2O4/c1-25(2)19(15-5-7-16(8-6-15)24(30)28(3)11-12-31-4)14-21(32-25)22-18-10-9-17(26)13-20(18)27-23(22)29/h5-10,13-14H,11-12H2,1-4H3,(H,27,29)/b22-21+
InChIKeyPRCFNCRLRTUSCE-QURGRASLSA-N
MW436.48 g/mol
LogP4.10
Rot. Bonds5

About 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide

4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 58926418) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID58926418
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C25H25FN2O4/c1-25(2)19(15-5-7-16(8-6-15)24(30)28(3)11-12-31-4)14-21(32-25)22-18-10-9-17(26)13-20(18)27-23(22)29/h5-10,13-14H,11-12H2,1-4H3,(H,27,29)/b22-21+
InChIKeyPRCFNCRLRTUSCE-QURGRASLSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 58926028
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
1-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 71129246
4-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(oxan-4-yl)benzamide
CID 69449358
(3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-2-oxo-1H-indole-6-carboxylic acid
CID 71715044
methyl 3-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoate
CID 58926190
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
(2S)-2-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 69450964
methyl (3E)-3-[4-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]phenyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
CID 24966285

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide (CID 58926418) is 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1.
What is the InChIKey of 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is PRCFNCRLRTUSCE-QURGRASLSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-25(2)19(15-5-7-16(8-6-15)24(30)28(3)11-12-31-4)14-21(32-25)22-18-10-9-17(26)13-20(18)27-23(22)29/h5-10,13-14H,11-12H2,1-4H3,(H,27,29)/b22-21+.
What are the key properties of 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide?
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 436.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58926418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).