2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C25H26N2O3 — CID 44522229

IUPAC2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESCCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C25H26N2O3/c1-2-27-15-17(18-8-4-5-9-21(18)27)14-23-24(29)19-10-11-22(28)20(25(19)30-23)16-26-12-6-3-7-13-26/h4-5,8-11,14-15,28H,2-3,6-7,12-13,16H2,1H3
InChIKeyJSXXPQQOTBESHQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.97
Rot. Bonds4

About 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 44522229) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID44522229
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESCCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C25H26N2O3/c1-2-27-15-17(18-8-4-5-9-21(18)27)14-23-24(29)19-10-11-22(28)20(25(19)30-23)16-26-12-6-3-7-13-26/h4-5,8-11,14-15,28H,2-3,6-7,12-13,16H2,1H3
InChIKeyJSXXPQQOTBESHQ-UHFFFAOYSA-N
XLogP4.97
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 44522229) is 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is CCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is JSXXPQQOTBESHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-27-15-17(18-8-4-5-9-21(18)27)14-23-24(29)19-10-11-22(28)20(25(19)30-23)16-26-12-6-3-7-13-26/h4-5,8-11,14-15,28H,2-3,6-7,12-13,16H2,1H3.
What are the key properties of 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 402.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 44522229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).