5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C17H11ClFNO3 — CID 71949523

IUPAC5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cc(F)ccc1C(=O)C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFNO3/c1-23-16-7-10(19)3-4-11(16)15(21)8-13-12-6-9(18)2-5-14(12)20-17(13)22/h2-8H,1H3,(H,20,22)
InChIKeyNXOAIGURTBLYTI-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.71
Rot. Bonds3

About 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 71949523) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID71949523
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cc(F)ccc1C(=O)C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFNO3/c1-23-16-7-10(19)3-4-11(16)15(21)8-13-12-6-9(18)2-5-14(12)20-17(13)22/h2-8H,1H3,(H,20,22)
InChIKeyNXOAIGURTBLYTI-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949412
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 74221211
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
(3Z)-5-chloro-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1H-indol-2-one
CID 172653613
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 71949523) is 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1cc(F)ccc1C(=O)C=C1C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is NXOAIGURTBLYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-23-16-7-10(19)3-4-11(16)15(21)8-13-12-6-9(18)2-5-14(12)20-17(13)22/h2-8H,1H3,(H,20,22).
What are the key properties of 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 331.73 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 71949523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).