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

C24H24FN3O3 — CID 58926142

IUPAC(3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCCC(O)C2)c1
InChIInChI=1S/C24H24FN3O3/c1-24(2)18(14-7-8-26-21(10-14)28-9-3-4-16(29)13-28)12-20(31-24)22-17-6-5-15(25)11-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30)/b22-20+
InChIKeyPNKZKOOZTNFGSA-LSDHQDQOSA-N
MW421.47 g/mol
LogP3.74
Rot. Bonds2

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

(3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926142) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926142
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name(3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCCC(O)C2)c1
InChIInChI=1S/C24H24FN3O3/c1-24(2)18(14-7-8-26-21(10-14)28-9-3-4-16(29)13-28)12-20(31-24)22-17-6-5-15(25)11-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30)/b22-20+
InChIKeyPNKZKOOZTNFGSA-LSDHQDQOSA-N
XLogP3.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926142) is (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCCC(O)C2)c1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is PNKZKOOZTNFGSA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-24(2)18(14-7-8-26-21(10-14)28-9-3-4-16(29)13-28)12-20(31-24)22-17-6-5-15(25)11-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30)/b22-20+.
What are the key properties of (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 421.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[2-(3-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).