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

C25H26FN3O3 — CID 24963454

IUPAC(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCC(CO)CC2)c1
InChIInChI=1S/C25H26FN3O3/c1-25(2)19(16-5-8-27-22(11-16)29-9-6-15(14-30)7-10-29)13-21(32-25)23-18-4-3-17(26)12-20(18)28-24(23)31/h3-5,8,11-13,15,30H,6-7,9-10,14H2,1-2H3,(H,28,31)/b23-21+
InChIKeyHZKRIVIMOPPLCI-XTQSDGFTSA-N
MW435.50 g/mol
LogP3.98
Rot. Bonds3

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

(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24963454) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24963454
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCC(CO)CC2)c1
InChIInChI=1S/C25H26FN3O3/c1-25(2)19(16-5-8-27-22(11-16)29-9-6-15(14-30)7-10-29)13-21(32-25)23-18-4-3-17(26)12-20(18)28-24(23)31/h3-5,8,11-13,15,30H,6-7,9-10,14H2,1-2H3,(H,28,31)/b23-21+
InChIKeyHZKRIVIMOPPLCI-XTQSDGFTSA-N
XLogP3.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.98
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-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24963454) is (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccnc(N2CCC(CO)CC2)c1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is HZKRIVIMOPPLCI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-25(2)19(16-5-8-27-22(11-16)29-9-6-15(14-30)7-10-29)13-21(32-25)23-18-4-3-17(26)12-20(18)28-24(23)31/h3-5,8,11-13,15,30H,6-7,9-10,14H2,1-2H3,(H,28,31)/b23-21+.
What are the key properties of (3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 435.50 g/mol, XLogP of 3.98, 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-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24963454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).