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

C17H11ClFNO3 — CID 71949412

IUPAC7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cc(F)ccc1C(=O)C=C1C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C17H11ClFNO3/c1-23-15-7-9(19)5-6-11(15)14(21)8-12-10-3-2-4-13(18)16(10)20-17(12)22/h2-8H,1H3,(H,20,22)
InChIKeyVRMDCJUFHLXYOR-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.71
Rot. Bonds3

About 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 71949412) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID71949412
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cc(F)ccc1C(=O)C=C1C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C17H11ClFNO3/c1-23-15-7-9(19)5-6-11(15)14(21)8-12-10-3-2-4-13(18)16(10)20-17(12)22/h2-8H,1H3,(H,20,22)
InChIKeyVRMDCJUFHLXYOR-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 71949412) is 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1cc(F)ccc1C(=O)C=C1C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is VRMDCJUFHLXYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-23-15-7-9(19)5-6-11(15)14(21)8-12-10-3-2-4-13(18)16(10)20-17(12)22/h2-8H,1H3,(H,20,22).
What are the key properties of 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
7-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 7-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 71949412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).