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

C25H28FN3O3 — CID 69451328

IUPAC3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCCN(CCO)CCc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cn1
InChIInChI=1S/C25H28FN3O3/c1-4-29(11-12-30)10-9-18-7-5-16(15-27-18)20-14-22(32-25(20,2)3)23-19-8-6-17(26)13-21(19)28-24(23)31/h5-8,13-15,30H,4,9-12H2,1-3H3,(H,28,31)
InChIKeyMNNFHQGNICKDGW-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.63
Rot. Bonds7

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

3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 69451328) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID69451328
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCCN(CCO)CCc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cn1
InChIInChI=1S/C25H28FN3O3/c1-4-29(11-12-30)10-9-18-7-5-16(15-27-18)20-14-22(32-25(20,2)3)23-19-8-6-17(26)13-21(19)28-24(23)31/h5-8,13-15,30H,4,9-12H2,1-3H3,(H,28,31)
InChIKeyMNNFHQGNICKDGW-UHFFFAOYSA-N
XLogP3.63
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.63
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

(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968088
6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69449566
(3E)-6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926104
(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926385
5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69448728
(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 161347229
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
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
3-[2-[2-[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]ethylamino]ethyl]-1,3-thiazolidin-4-one
CID 129273855
6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409294

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (CID 69451328) is 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is CCN(CCO)CCc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cn1.
What is the InChIKey of 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is MNNFHQGNICKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-4-29(11-12-30)10-9-18-7-5-16(15-27-18)20-14-22(32-25(20,2)3)23-19-8-6-17(26)13-21(19)28-24(23)31/h5-8,13-15,30H,4,9-12H2,1-3H3,(H,28,31).
What are the key properties of 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 437.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 69451328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).