(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C26H25FN2O4 — CID 58926067

IUPAC(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-26(2)20(13-22(33-26)23-19-10-9-17(27)12-21(19)28-24(23)31)15-5-7-16(8-6-15)25(32)29-11-3-4-18(30)14-29/h5-10,12-13,18,30H,3-4,11,14H2,1-2H3,(H,28,31)/b23-22+
InChIKeyQZCWOOJCOVYOLB-GHVJWSGMSA-N
MW448.49 g/mol
LogP3.98
Rot. Bonds2

About (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926067) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926067
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-26(2)20(13-22(33-26)23-19-10-9-17(27)12-21(19)28-24(23)31)15-5-7-16(8-6-15)25(32)29-11-3-4-18(30)14-29/h5-10,12-13,18,30H,3-4,11,14H2,1-2H3,(H,28,31)/b23-22+
InChIKeyQZCWOOJCOVYOLB-GHVJWSGMSA-N
XLogP3.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451420
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-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968088
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
CID 58926460
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
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)-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
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
2-[[(2S)-1-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 129159243
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

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926067) is (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCCC(O)C2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is QZCWOOJCOVYOLB-GHVJWSGMSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-26(2)20(13-22(33-26)23-19-10-9-17(27)12-21(19)28-24(23)31)15-5-7-16(8-6-15)25(32)29-11-3-4-18(30)14-29/h5-10,12-13,18,30H,3-4,11,14H2,1-2H3,(H,28,31)/b23-22+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 448.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).