3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one

C25H26FN3O2 — CID 123838875

IUPAC3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H26FN3O2/c1-25(2)20(17-5-3-16(4-6-17)15-29-11-9-27-10-12-29)14-22(31-25)23-19-8-7-18(26)13-21(19)28-24(23)30/h3-8,13-14,27H,9-12,15H2,1-2H3,(H,28,30)
InChIKeyVKVNLHQRPKTIGD-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.79
Rot. Bonds3

About 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one

3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 123838875) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID123838875
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H26FN3O2/c1-25(2)20(17-5-3-16(4-6-17)15-29-11-9-27-10-12-29)14-22(31-25)23-19-8-7-18(26)13-21(19)28-24(23)30/h3-8,13-14,27H,9-12,15H2,1-2H3,(H,28,30)
InChIKeyVKVNLHQRPKTIGD-UHFFFAOYSA-N
XLogP3.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one with MolForge

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Related Compounds

(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
CID 58926460
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267
(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
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
1-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 71129246
(3E)-6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926118
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-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926067
3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 69448612

Frequently Asked Questions

What is the IUPAC name of 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one (CID 123838875) is 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is VKVNLHQRPKTIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2)20(17-5-3-16(4-6-17)15-29-11-9-27-10-12-29)14-22(31-25)23-19-8-7-18(26)13-21(19)28-24(23)30/h3-8,13-14,27H,9-12,15H2,1-2H3,(H,28,30).
What are the key properties of 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one?
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 419.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 123838875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).