(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C23H25FN4O2 — CID 10250887

IUPAC(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCN1CCN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C23H25FN4O2/c1-27-8-10-28(11-9-27)7-6-25-17-3-4-18-15(12-17)14-30-22(18)21-19-13-16(24)2-5-20(19)26-23(21)29/h2-5,12-13,25H,6-11,14H2,1H3,(H,26,29)/b22-21+
InChIKeyHYWFQZRLPKUPQA-QURGRASLSA-N
MW408.48 g/mol
LogP2.84
Rot. Bonds4

About (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 10250887) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID10250887
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCN1CCN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C23H25FN4O2/c1-27-8-10-28(11-9-27)7-6-25-17-3-4-18-15(12-17)14-30-22(18)21-19-13-16(24)2-5-20(19)26-23(21)29/h2-5,12-13,25H,6-11,14H2,1H3,(H,26,29)/b22-21+
InChIKeyHYWFQZRLPKUPQA-QURGRASLSA-N
XLogP2.84
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 10250887) is (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is CN1CCN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)CC1.
What is the InChIKey of (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is HYWFQZRLPKUPQA-QURGRASLSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-27-8-10-28(11-9-27)7-6-25-17-3-4-18-15(12-17)14-30-22(18)21-19-13-16(24)2-5-20(19)26-23(21)29/h2-5,12-13,25H,6-11,14H2,1H3,(H,26,29)/b22-21+.
What are the key properties of (3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 408.48 g/mol, XLogP of 2.84, 4 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-[2-(4-methylpiperazin-1-yl)ethylamino]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 10250887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).