(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one

C26H28N2O4 — CID 69003831

IUPAC(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCCCC1
InChIInChI=1S/C26H28N2O4/c1-17-21(16-25-26(30)20-8-6-18(29)14-24(20)32-25)22-15-19(31-2)7-9-23(22)28(17)13-12-27-10-4-3-5-11-27/h6-9,14-16,29H,3-5,10-13H2,1-2H3/b25-16-
InChIKeyCKTMYLXBRZHUED-XYGWBWBKSA-N
MW432.52 g/mol
LogP4.77
Rot. Bonds5

About (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69003831) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69003831
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCCCC1
InChIInChI=1S/C26H28N2O4/c1-17-21(16-25-26(30)20-8-6-18(29)14-24(20)32-25)22-15-19(31-2)7-9-23(22)28(17)13-12-27-10-4-3-5-11-27/h6-9,14-16,29H,3-5,10-13H2,1-2H3/b25-16-
InChIKeyCKTMYLXBRZHUED-XYGWBWBKSA-N
XLogP4.77
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69003831) is (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCCCC1.
What is the InChIKey of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is CKTMYLXBRZHUED-XYGWBWBKSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-21(16-25-26(30)20-8-6-18(29)14-24(20)32-25)22-15-19(31-2)7-9-23(22)28(17)13-12-27-10-4-3-5-11-27/h6-9,14-16,29H,3-5,10-13H2,1-2H3/b25-16-.
What are the key properties of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 432.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69003831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).