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

C25H27FN4O3 — CID 24968434

IUPAC(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N2CCN(CCO)CC2)nc1
InChIInChI=1S/C25H27FN4O3/c1-25(2)19(14-21(33-25)23-18-5-4-17(26)13-20(18)28-24(23)32)16-3-6-22(27-15-16)30-9-7-29(8-10-30)11-12-31/h3-6,13-15,31H,7-12H2,1-2H3,(H,28,32)/b23-21+
InChIKeyPVVGCSIROPTODW-XTQSDGFTSA-N
MW450.51 g/mol
LogP2.89
Rot. Bonds4

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

(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24968434) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24968434
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N2CCN(CCO)CC2)nc1
InChIInChI=1S/C25H27FN4O3/c1-25(2)19(14-21(33-25)23-18-5-4-17(26)13-20(18)28-24(23)32)16-3-6-22(27-15-16)30-9-7-29(8-10-30)11-12-31/h3-6,13-15,31H,7-12H2,1-2H3,(H,28,32)/b23-21+
InChIKeyPVVGCSIROPTODW-XTQSDGFTSA-N
XLogP2.89
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (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) is (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N2CCN(CCO)CC2)nc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is PVVGCSIROPTODW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-25(2)19(14-21(33-25)23-18-5-4-17(26)13-20(18)28-24(23)32)16-3-6-22(27-15-16)30-9-7-29(8-10-30)11-12-31/h3-6,13-15,31H,7-12H2,1-2H3,(H,28,32)/b23-21+.
What are the key properties of (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 450.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24968434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).