5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C25H28FN3O2 — CID 68995521

IUPAC5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCC1CCCCN1CCNCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H28FN3O2/c1-16-4-2-3-10-29(16)11-9-27-14-17-5-7-20-18(12-17)15-31-24(20)23-21-13-19(26)6-8-22(21)28-25(23)30/h5-8,12-13,16,27H,2-4,9-11,14-15H2,1H3,(H,28,30)
InChIKeyNBZGWEDMKCUPSP-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.14
Rot. Bonds5

About 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68995521) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68995521
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCC1CCCCN1CCNCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H28FN3O2/c1-16-4-2-3-10-29(16)11-9-27-14-17-5-7-20-18(12-17)15-31-24(20)23-21-13-19(26)6-8-22(21)28-25(23)30/h5-8,12-13,16,27H,2-4,9-11,14-15H2,1H3,(H,28,30)
InChIKeyNBZGWEDMKCUPSP-UHFFFAOYSA-N
XLogP4.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68995521) is 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is CC1CCCCN1CCNCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is NBZGWEDMKCUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-16-4-2-3-10-29(16)11-9-27-14-17-5-7-20-18(12-17)15-31-24(20)23-21-13-19(26)6-8-22(21)28-25(23)30/h5-8,12-13,16,27H,2-4,9-11,14-15H2,1H3,(H,28,30).
What are the key properties of 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).