(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C26H27FN2O3 — CID 58926295

IUPAC(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN2CCCC(O)C2)cc1
InChIInChI=1S/C26H27FN2O3/c1-26(2)21(17-7-5-16(6-8-17)14-29-11-3-4-19(30)15-29)13-23(32-26)24-20-12-18(27)9-10-22(20)28-25(24)31/h5-10,12-13,19,30H,3-4,11,14-15H2,1-2H3,(H,28,31)/b24-23+
InChIKeyAPBBPSRZVUKCLA-WCWDXBQESA-N
MW434.51 g/mol
LogP4.34
Rot. Bonds3

About (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926295) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926295
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN2CCCC(O)C2)cc1
InChIInChI=1S/C26H27FN2O3/c1-26(2)21(17-7-5-16(6-8-17)14-29-11-3-4-19(30)15-29)13-23(32-26)24-20-12-18(27)9-10-22(20)28-25(24)31/h5-10,12-13,19,30H,3-4,11,14-15H2,1-2H3,(H,28,31)/b24-23+
InChIKeyAPBBPSRZVUKCLA-WCWDXBQESA-N
XLogP4.34
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.34
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

5-{2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-1,3-dihydro-indol-2-one
CID 14580202
(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 9979705
(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one
CID 10454975
(3E)-6-fluoro-3-[4-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 16654978
(3E)-6-fluoro-3-{4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2(5H)-ylidene}-1,3-dihydro-2H-indol-2-one
CID 24963808
(3E)-6-fluoro-3-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2H-furan-5-ylidene]-1H-indol-2-one
CID 24964165
(3E)-6-fluoro-3-[4-[4-(3-hydroxypropyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24964170
(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24965931
(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24965932
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
(3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24966643
(3E)-6-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24967363

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926295) is (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN2CCCC(O)C2)cc1.
What is the InChIKey of (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is APBBPSRZVUKCLA-WCWDXBQESA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-26(2)21(17-7-5-16(6-8-17)14-29-11-3-4-19(30)15-29)13-23(32-26)24-20-12-18(27)9-10-22(20)28-25(24)31/h5-10,12-13,19,30H,3-4,11,14-15H2,1-2H3,(H,28,31)/b24-23+.
What are the key properties of (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 434.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[4-[4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).