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

C23H22FN3O3 — CID 58926352

IUPAC(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCC(O)C2)nc1
InChIInChI=1S/C23H22FN3O3/c1-23(2)17(13-3-6-20(25-11-13)27-8-7-15(28)12-27)10-19(30-23)21-16-9-14(24)4-5-18(16)26-22(21)29/h3-6,9-11,15,28H,7-8,12H2,1-2H3,(H,26,29)/b21-19+
InChIKeyYMTVWJHQOKRQIU-XUTLUUPISA-N
MW407.45 g/mol
LogP3.35
Rot. Bonds2

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

(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926352) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926352
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCC(O)C2)nc1
InChIInChI=1S/C23H22FN3O3/c1-23(2)17(13-3-6-20(25-11-13)27-8-7-15(28)12-27)10-19(30-23)21-16-9-14(24)4-5-18(16)26-22(21)29/h3-6,9-11,15,28H,7-8,12H2,1-2H3,(H,26,29)/b21-19+
InChIKeyYMTVWJHQOKRQIU-XUTLUUPISA-N
XLogP3.35
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.35
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

(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24963454
(3E)-6-fluoro-3-[4-[2-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24963455
(3E)-3-{5,5-dimethyl-4-[6-(2-morpholin-4-ylethyl)pyridin-3-yl]furan-2(5H)-ylidene}-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24968086
(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968087
(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)-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 24968089
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968430
(3E)-6-fluoro-3-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968432
(3E)-6-fluoro-3-[4-[6-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968433
(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968434
(3E)-3-[4-[6-[2,3-dihydroxypropyl(methyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 24968776
(3E)-5-fluoro-3-[4-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968777

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926352) is (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCC(O)C2)nc1.
What is the InChIKey of (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is YMTVWJHQOKRQIU-XUTLUUPISA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23(2)17(13-3-6-20(25-11-13)27-8-7-15(28)12-27)10-19(30-23)21-16-9-14(24)4-5-18(16)26-22(21)29/h3-6,9-11,15,28H,7-8,12H2,1-2H3,(H,26,29)/b21-19+.
What are the key properties of (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 407.45 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).