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

C24H24FN3O3 — CID 69451420

IUPAC5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCCC(O)C2)nc1
InChIInChI=1S/C24H24FN3O3/c1-24(2)18(14-5-8-21(26-12-14)28-9-3-4-16(29)13-28)11-20(31-24)22-17-10-15(25)6-7-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30)
InChIKeyJTQGMYHQIUIOGR-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.74
Rot. Bonds2

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

5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 69451420) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID69451420
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCCC(O)C2)nc1
InChIInChI=1S/C24H24FN3O3/c1-24(2)18(14-5-8-21(26-12-14)28-9-3-4-16(29)13-28)11-20(31-24)22-17-10-15(25)6-7-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30)
InChIKeyJTQGMYHQIUIOGR-UHFFFAOYSA-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'}

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

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Related Compounds

(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
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
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
(3E)-6-fluoro-3-[4-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926067
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-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926118
4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 129244823
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 69451420) is 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCCC(O)C2)nc1.
What is the InChIKey of 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is JTQGMYHQIUIOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-24(2)18(14-5-8-21(26-12-14)28-9-3-4-16(29)13-28)11-20(31-24)22-17-10-15(25)6-7-19(17)27-23(22)30/h5-8,10-12,16,29H,3-4,9,13H2,1-2H3,(H,27,30).
What are the key properties of 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-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 5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 69451420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).