(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one

C26H29N3O4 — CID 44554058

IUPAC(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCN(C)CC1
InChIInChI=1S/C26H29N3O4/c1-17-21(16-25-26(31)20-6-4-18(30)14-24(20)33-25)22-15-19(32-3)5-7-23(22)29(17)13-12-28-10-8-27(2)9-11-28/h4-7,14-16,30H,8-13H2,1-3H3/b25-16-
InChIKeyGQGIFOINTZRJHR-XYGWBWBKSA-N
MW447.54 g/mol
LogP3.53
Rot. Bonds5

About (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 44554058) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID44554058
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCN(C)CC1
InChIInChI=1S/C26H29N3O4/c1-17-21(16-25-26(31)20-6-4-18(30)14-24(20)33-25)22-15-19(32-3)5-7-23(22)29(17)13-12-28-10-8-27(2)9-11-28/h4-7,14-16,30H,8-13H2,1-3H3/b25-16-
InChIKeyGQGIFOINTZRJHR-XYGWBWBKSA-N
XLogP3.53
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one (CID 44554058) is (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)ccc3C1=O)c(C)n2CCN1CCN(C)CC1.
What is the InChIKey of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is GQGIFOINTZRJHR-XYGWBWBKSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-21(16-25-26(31)20-6-4-18(30)14-24(20)33-25)22-15-19(32-3)5-7-23(22)29(17)13-12-28-10-8-27(2)9-11-28/h4-7,14-16,30H,8-13H2,1-3H3/b25-16-.
What are the key properties of (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 447.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 44554058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).