(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C28H32FN3O3 — CID 58925992

IUPAC(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCC(O)CC2)cc1
InChIInChI=1S/C28H32FN3O3/c1-28(2)23(16-25(35-28)26-22-15-20(29)7-8-24(22)31-27(26)34)19-5-3-18(4-6-19)17-30-11-14-32-12-9-21(33)10-13-32/h3-8,15-16,21,30,33H,9-14,17H2,1-2H3,(H,31,34)/b26-25+
InChIKeyMUILBNCDJSARDV-OCEACIFDSA-N
MW477.58 g/mol
LogP3.93
Rot. Bonds6

About (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58925992) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58925992
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCC(O)CC2)cc1
InChIInChI=1S/C28H32FN3O3/c1-28(2)23(16-25(35-28)26-22-15-20(29)7-8-24(22)31-27(26)34)19-5-3-18(4-6-19)17-30-11-14-32-12-9-21(33)10-13-32/h3-8,15-16,21,30,33H,9-14,17H2,1-2H3,(H,31,34)/b26-25+
InChIKeyMUILBNCDJSARDV-OCEACIFDSA-N
XLogP3.93
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58925992) is (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCC(O)CC2)cc1.
What is the InChIKey of (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is MUILBNCDJSARDV-OCEACIFDSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-28(2)23(16-25(35-28)26-22-15-20(29)7-8-24(22)31-27(26)34)19-5-3-18(4-6-19)17-30-11-14-32-12-9-21(33)10-13-32/h3-8,15-16,21,30,33H,9-14,17H2,1-2H3,(H,31,34)/b26-25+.
What are the key properties of (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 477.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[4-[4-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58925992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).