(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

C25H28FN3O4 — CID 58926028

IUPAC(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCOCCN(CCOC)c1cc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)ccn1
InChIInChI=1S/C25H28FN3O4/c1-25(2)19(16-7-8-27-22(13-16)29(9-11-31-3)10-12-32-4)15-21(33-25)23-18-6-5-17(26)14-20(18)28-24(23)30/h5-8,13-15H,9-12H2,1-4H3,(H,28,30)/b23-21+
InChIKeyUVGCSCPRPIABQW-XTQSDGFTSA-N
MW453.51 g/mol
LogP3.88
Rot. Bonds8

About (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 58926028) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID58926028
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCOCCN(CCOC)c1cc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)ccn1
InChIInChI=1S/C25H28FN3O4/c1-25(2)19(16-7-8-27-22(13-16)29(9-11-31-3)10-12-32-4)15-21(33-25)23-18-6-5-17(26)14-20(18)28-24(23)30/h5-8,13-15H,9-12H2,1-4H3,(H,28,30)/b23-21+
InChIKeyUVGCSCPRPIABQW-XTQSDGFTSA-N
XLogP3.88
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 58926418
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
(3E)-3-(5,5-dimethyl-4-quinolin-6-ylfuran-2-ylidene)-6-fluoro-1H-indol-2-one
CID 58926432
6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409436
6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69410454
(3E)-6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926118
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
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
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
CID 69449539

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (CID 58926028) is (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is COCCN(CCOC)c1cc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)ccn1.
What is the InChIKey of (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is UVGCSCPRPIABQW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-25(2)19(16-7-8-27-22(13-16)29(9-11-31-3)10-12-32-4)15-21(33-25)23-18-6-5-17(26)14-20(18)28-24(23)30/h5-8,13-15H,9-12H2,1-4H3,(H,28,30)/b23-21+.
What are the key properties of (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
(3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 453.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[2-[bis(2-methoxyethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).