5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C20H18ClNO4 — CID 68994587

IUPAC5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(Cl)cc21)OC
InChIInChI=1S/C20H18ClNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)
InChIKeyFMOZKQWHZZTILJ-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.85
Rot. Bonds4

About 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68994587) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68994587
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(Cl)cc21)OC
InChIInChI=1S/C20H18ClNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)
InChIKeyFMOZKQWHZZTILJ-UHFFFAOYSA-N
XLogP3.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 57961074
(3E)-5-fluoro-3-[5-[(E)-2-methoxyethenyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 57961273
(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 58586198
2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde
CID 58586209
(3E)-5-fluoro-3-[5-(3-methoxypropyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 59301192
(3E)-5-fluoro-3-[5-(2-methoxyethenyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68270014
5-fluoro-3-[5-(2-methoxyethenyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68994560
3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68997985
3-[5-(2,2-Dimethoxy-ethyl)-3,3-dimethyl-3H-isobenzofuran-1-ylidene]-5-fluoro-1,3-dihydro-indol-2-one
CID 69665508
[1-(5-Fluoro-2-oxo-1,2-dihydro-indol-3-ylidene)-3,3-dimethyl-1,3-dihydro-isobenzofuran-5-yl]-acetaldehyde
CID 76823956
(3E)-3-(5-ethenyl-3H-2-benzofuran-1-ylidene)-5-fluoro-1H-indol-2-one
CID 89033332
(3Z)-5-chloro-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 9798099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68994587) is 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is COC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(Cl)cc21)OC.
What is the InChIKey of 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is FMOZKQWHZZTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23).
What are the key properties of 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 371.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68994587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).