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

C25H23FN2O4 — CID 24965932

IUPAC(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-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)N2CCC(O)C2)cc1
InChIInChI=1S/C25H23FN2O4/c1-25(2)19(14-3-5-15(6-4-14)24(31)28-10-9-17(29)13-28)12-21(32-25)22-18-8-7-16(26)11-20(18)27-23(22)30/h3-8,11-12,17,29H,9-10,13H2,1-2H3,(H,27,30)/b22-21+
InChIKeyWWBISNZCGISSPY-QURGRASLSA-N
MW434.47 g/mol
LogP3.59
Rot. Bonds2

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

(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24965932) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24965932
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-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)N2CCC(O)C2)cc1
InChIInChI=1S/C25H23FN2O4/c1-25(2)19(14-3-5-15(6-4-14)24(31)28-10-9-17(29)13-28)12-21(32-25)22-18-8-7-16(26)11-20(18)27-23(22)30/h3-8,11-12,17,29H,9-10,13H2,1-2H3,(H,27,30)/b22-21+
InChIKeyWWBISNZCGISSPY-QURGRASLSA-N
XLogP3.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24965932) is (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-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-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-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)N2CCC(O)C2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is WWBISNZCGISSPY-QURGRASLSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-25(2)19(14-3-5-15(6-4-14)24(31)28-10-9-17(29)13-28)12-21(32-25)22-18-8-7-16(26)11-20(18)27-23(22)30/h3-8,11-12,17,29H,9-10,13H2,1-2H3,(H,27,30)/b22-21+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 434.47 g/mol, XLogP of 3.59, 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-hydroxypyrrolidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24965932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).