ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate

C21H19ClFNO4 — CID 86632067

IUPACethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(F)cc1/C=C1\C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-6-14(23)9-12(18)10-16-15-7-5-13(22)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-
InChIKeyHTKIMQXMIDWFSP-YBEGLDIGSA-N
MW403.84 g/mol
LogP4.69
Rot. Bonds5

About ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate

ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate (PubChem CID 86632067) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate
PubChem CID86632067
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(F)cc1/C=C1\C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-6-14(23)9-12(18)10-16-15-7-5-13(22)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-
InChIKeyHTKIMQXMIDWFSP-YBEGLDIGSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate 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

ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
CID 68956400
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
(3E)-6-ethoxy-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 11529719
3-[(2,5-difluorophenyl)methylidene]-6-fluoro-1H-indol-2-one
CID 66640531
(3Z)-6-chloro-3-[[5-chloro-2-(methylsulfinylmethoxy)phenyl]methylidene]-1H-indol-2-one
CID 131728300
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
CID 21370152
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549
ethyl 2-[4-chloro-2-[1-[(3S)-6-chloro-3-(5-chloro-2-fluorophenyl)-2-oxo-1H-indol-3-yl]-3-(methylamino)-3-oxopropyl]phenoxy]-2-methylpropanoate
CID 143823339
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate (CID 86632067) is ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(F)cc1/C=C1\C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate?
The InChIKey is HTKIMQXMIDWFSP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-6-14(23)9-12(18)10-16-15-7-5-13(22)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-.
What are the key properties of ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate?
ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate has a molecular weight of 403.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 86632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).