[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C26H25NO6 — CID 110274853

IUPAC[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCCn1cc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C26H25NO6/c1-4-27-14-16(19-13-17(30-3)7-9-20(19)27)12-23-24(28)18-8-10-21(15(2)25(18)32-23)33-26(29)22-6-5-11-31-22/h7-10,12-14,22H,4-6,11H2,1-3H3/b23-12-
InChIKeyNIWBJUHYUQLELB-FMCGGJTJSA-N
MW447.49 g/mol
LogP4.68
Rot. Bonds5

About [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274853) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274853
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCCn1cc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C26H25NO6/c1-4-27-14-16(19-13-17(30-3)7-9-20(19)27)12-23-24(28)18-8-10-21(15(2)25(18)32-23)33-26(29)22-6-5-11-31-22/h7-10,12-14,22H,4-6,11H2,1-3H3/b23-12-
InChIKeyNIWBJUHYUQLELB-FMCGGJTJSA-N
XLogP4.68
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 35494201
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274821
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274803
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274849
(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494331
ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 35494167
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398714
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-[(2-methoxyphenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 35494026
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274853) is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is CCn1cc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)c2cc(OC)ccc21.
What is the InChIKey of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is NIWBJUHYUQLELB-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H25NO6/c1-4-27-14-16(19-13-17(30-3)7-9-20(19)27)12-23-24(28)18-8-10-21(15(2)25(18)32-23)33-26(29)22-6-5-11-31-22/h7-10,12-14,22H,4-6,11H2,1-3H3/b23-12-.
What are the key properties of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).