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

C23H24FN3O3 — CID 58926120

IUPAC(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CCO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H24FN3O3/c1-4-27(9-10-28)20-8-5-14(13-25-20)17-12-19(30-23(17,2)3)21-16-11-15(24)6-7-18(16)26-22(21)29/h5-8,11-13,28H,4,9-10H2,1-3H3,(H,26,29)/b21-19+
InChIKeyXGJPNCUFUYCWCX-XUTLUUPISA-N
MW409.46 g/mol
LogP3.59
Rot. Bonds5

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

(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 58926120) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID58926120
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CCO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C23H24FN3O3/c1-4-27(9-10-28)20-8-5-14(13-25-20)17-12-19(30-23(17,2)3)21-16-11-15(24)6-7-18(16)26-22(21)29/h5-8,11-13,28H,4,9-10H2,1-3H3,(H,26,29)/b21-19+
InChIKeyXGJPNCUFUYCWCX-XUTLUUPISA-N
XLogP3.59
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.59
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

3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451328
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
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
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926218
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 69446416
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
(3E)-3-[5,5-dimethyl-4-[4-[[methyl-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926046
5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (CID 58926120) is (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is CCN(CCO)c1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1.
What is the InChIKey of (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is XGJPNCUFUYCWCX-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-4-27(9-10-28)20-8-5-14(13-25-20)17-12-19(30-23(17,2)3)21-16-11-15(24)6-7-18(16)26-22(21)29/h5-8,11-13,28H,4,9-10H2,1-3H3,(H,26,29)/b21-19+.
What are the key properties of (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 409.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).