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

C20H24FN3O3 — CID 24963808

IUPAC(3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1N1CCN(CCO)CC1
InChIInChI=1S/C20H24FN3O3/c1-20(2)17(24-7-5-23(6-8-24)9-10-25)12-16(27-20)18-14-4-3-13(21)11-15(14)22-19(18)26/h3-4,11-12,25H,5-10H2,1-2H3,(H,22,26)/b18-16+
InChIKeyBIBFISGDAGMIEZ-FBMGVBCBSA-N
MW373.43 g/mol
LogP1.79
Rot. Bonds3

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

(3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24963808) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24963808
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1N1CCN(CCO)CC1
InChIInChI=1S/C20H24FN3O3/c1-20(2)17(24-7-5-23(6-8-24)9-10-25)12-16(27-20)18-14-4-3-13(21)11-15(14)22-19(18)26/h3-4,11-12,25H,5-10H2,1-2H3,(H,22,26)/b18-16+
InChIKeyBIBFISGDAGMIEZ-FBMGVBCBSA-N
XLogP1.79
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.79
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-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24963808) is (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1N1CCN(CCO)CC1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is BIBFISGDAGMIEZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-20(2)17(24-7-5-23(6-8-24)9-10-25)12-16(27-20)18-14-4-3-13(21)11-15(14)22-19(18)26/h3-4,11-12,25H,5-10H2,1-2H3,(H,22,26)/b18-16+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 373.43 g/mol, XLogP of 1.79, 3 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-[4-(2-hydroxyethyl)piperazin-1-yl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24963808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).