(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C23H24FN3O3 — CID 10319330

IUPAC(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2cc(NCCCN3CCOCC3)ccc21
InChIInChI=1S/C23H24FN3O3/c24-16-2-5-20-19(13-16)21(23(28)26-20)22-18-4-3-17(12-15(18)14-30-22)25-6-1-7-27-8-10-29-11-9-27/h2-5,12-13,25H,1,6-11,14H2,(H,26,28)/b22-21+
InChIKeySRRPSDYMVZNGCP-QURGRASLSA-N
MW409.46 g/mol
LogP3.31
Rot. Bonds5

About (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 10319330) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID10319330
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C1\OCc2cc(NCCCN3CCOCC3)ccc21
InChIInChI=1S/C23H24FN3O3/c24-16-2-5-20-19(13-16)21(23(28)26-20)22-18-4-3-17(12-15(18)14-30-22)25-6-1-7-27-8-10-29-11-9-27/h2-5,12-13,25H,1,6-11,14H2,(H,26,28)/b22-21+
InChIKeySRRPSDYMVZNGCP-QURGRASLSA-N
XLogP3.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 10319330) is (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccc(F)cc2/C1=C1\OCc2cc(NCCCN3CCOCC3)ccc21.
What is the InChIKey of (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is SRRPSDYMVZNGCP-QURGRASLSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-16-2-5-20-19(13-16)21(23(28)26-20)22-18-4-3-17(12-15(18)14-30-22)25-6-1-7-27-8-10-29-11-9-27/h2-5,12-13,25H,1,6-11,14H2,(H,26,28)/b22-21+.
What are the key properties of (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 409.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[5-(3-morpholin-4-ylpropylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 10319330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).