5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C25H28FN3O4 — CID 68994920

IUPAC5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CN3CCN(CCOCCO)CC3)ccc21
InChIInChI=1S/C25H28FN3O4/c26-19-2-4-22-21(14-19)23(25(31)27-22)24-20-3-1-17(13-18(20)16-33-24)15-29-7-5-28(6-8-29)9-11-32-12-10-30/h1-4,13-14,30H,5-12,15-16H2,(H,27,31)
InChIKeyRTHXXJZBLUNXAX-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.30
Rot. Bonds7

About 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68994920) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68994920
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CN3CCN(CCOCCO)CC3)ccc21
InChIInChI=1S/C25H28FN3O4/c26-19-2-4-22-21(14-19)23(25(31)27-22)24-20-3-1-17(13-18(20)16-33-24)15-29-7-5-28(6-8-29)9-11-32-12-10-30/h1-4,13-14,30H,5-12,15-16H2,(H,27,31)
InChIKeyRTHXXJZBLUNXAX-UHFFFAOYSA-N
XLogP2.30
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68994920) is 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2C1=C1OCc2cc(CN3CCN(CCOCCO)CC3)ccc21.
What is the InChIKey of 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is RTHXXJZBLUNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-19-2-4-22-21(14-19)23(25(31)27-22)24-20-3-1-17(13-18(20)16-33-24)15-29-7-5-28(6-8-29)9-11-32-12-10-30/h1-4,13-14,30H,5-12,15-16H2,(H,27,31).
What are the key properties of 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 453.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68994920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).