5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C24H26FN3O2 — CID 68993944

IUPAC5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNCCN3CCCC3)ccc21
InChIInChI=1S/C24H26FN3O2/c25-18-4-6-21-20(14-18)22(24(29)27-21)23-19-5-3-16(13-17(19)15-30-23)7-8-26-9-12-28-10-1-2-11-28/h3-6,13-14,26H,1-2,7-12,15H2,(H,27,29)
InChIKeyOYFFJPIUKBBTLX-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.40
Rot. Bonds6

About 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68993944) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68993944
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNCCN3CCCC3)ccc21
InChIInChI=1S/C24H26FN3O2/c25-18-4-6-21-20(14-18)22(24(29)27-21)23-19-5-3-16(13-17(19)15-30-23)7-8-26-9-12-28-10-1-2-11-28/h3-6,13-14,26H,1-2,7-12,15H2,(H,27,29)
InChIKeyOYFFJPIUKBBTLX-UHFFFAOYSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.40
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-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68993944) is 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2C1=C1OCc2cc(CCNCCN3CCCC3)ccc21.
What is the InChIKey of 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is OYFFJPIUKBBTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-18-4-6-21-20(14-18)22(24(29)27-21)23-19-5-3-16(13-17(19)15-30-23)7-8-26-9-12-28-10-1-2-11-28/h3-6,13-14,26H,1-2,7-12,15H2,(H,27,29).
What are the key properties of 5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.40, 6 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-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68993944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).