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

C21H16N2O4 — CID 139330644

IUPAC2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESCCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(O)ccc21
InChIInChI=1S/C21H16N2O4/c1-2-23-12-13(17-10-14(24)3-6-18(17)23)9-20-21(25)16-5-4-15(26-8-7-22)11-19(16)27-20/h3-6,9-12,24H,2,8H2,1H3/b20-9-
InChIKeyNHDBYXZQTCRMRI-UKWGHVSLSA-N
MW360.37 g/mol
LogP3.89
Rot. Bonds4

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

2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (PubChem CID 139330644) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
PubChem CID139330644
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESCCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(O)ccc21
InChIInChI=1S/C21H16N2O4/c1-2-23-12-13(17-10-14(24)3-6-18(17)23)9-20-21(25)16-5-4-15(26-8-7-22)11-19(16)27-20/h3-6,9-12,24H,2,8H2,1H3/b20-9-
InChIKeyNHDBYXZQTCRMRI-UKWGHVSLSA-N
XLogP3.89
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
(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
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
(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
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile
CID 67028130
[(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-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 2033056
2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile
CID 4861206

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (CID 139330644) is 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is CCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2cc(O)ccc21.
What is the InChIKey of 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The InChIKey is NHDBYXZQTCRMRI-UKWGHVSLSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-2-23-12-13(17-10-14(24)3-6-18(17)23)9-20-21(25)16-5-4-15(26-8-7-22)11-19(16)27-20/h3-6,9-12,24H,2,8H2,1H3/b20-9-.
What are the key properties of 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile has a molecular weight of 360.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is sourced from PubChem (CID 139330644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).