2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile

C22H18N2O4 — CID 35494269

IUPAC2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESCCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C22H18N2O4/c1-3-24-13-14(18-11-15(26-2)5-7-19(18)24)10-21-22(25)17-6-4-16(27-9-8-23)12-20(17)28-21/h4-7,10-13H,3,9H2,1-2H3/b21-10-
InChIKeyXSGXXILLIVRHAH-FBHDLOMBSA-N
MW374.40 g/mol
LogP4.19
Rot. Bonds5

About 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile

2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (PubChem CID 35494269) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
PubChem CID35494269
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESCCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C22H18N2O4/c1-3-24-13-14(18-11-15(26-2)5-7-19(18)24)10-21-22(25)17-6-4-16(27-9-8-23)12-20(17)28-21/h4-7,10-13H,3,9H2,1-2H3/b21-10-
InChIKeyXSGXXILLIVRHAH-FBHDLOMBSA-N
XLogP4.19
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 139330644
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398714
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398893
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 35494201
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397783

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (CID 35494269) is 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is CCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The InChIKey is XSGXXILLIVRHAH-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-3-24-13-14(18-11-15(26-2)5-7-19(18)24)10-21-22(25)17-6-4-16(27-9-8-23)12-20(17)28-21/h4-7,10-13H,3,9H2,1-2H3/b21-10-.
What are the key properties of 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile has a molecular weight of 374.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is sourced from PubChem (CID 35494269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).