3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

C24H19ClFNO3 — CID 4297775

IUPAC3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(C=C2C(=O)Nc3ccccc32)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H19ClFNO3/c1-2-29-22-13-16(11-19-18-8-3-4-9-21(18)27-24(19)28)12-20(25)23(22)30-14-15-6-5-7-17(26)10-15/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyPYHWFQGVTMJSSN-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.95
Rot. Bonds6

About 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 4297775) has the molecular formula C24H19ClFNO3 and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID4297775
Molecular FormulaC24H19ClFNO3
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(C=C2C(=O)Nc3ccccc32)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H19ClFNO3/c1-2-29-22-13-16(11-19-18-8-3-4-9-21(18)27-24(19)28)12-20(25)23(22)30-14-15-6-5-7-17(26)10-15/h3-13H,2,14H2,1H3,(H,27,28)
InChIKeyPYHWFQGVTMJSSN-UHFFFAOYSA-N
XLogP5.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340694
(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126121884
(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122201
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
(5Z)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075052
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994
(5Z)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126066203
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126073095
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
CID 126200954

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 4297775) is 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is CCOc1cc(C=C2C(=O)Nc3ccccc32)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is PYHWFQGVTMJSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO3/c1-2-29-22-13-16(11-19-18-8-3-4-9-21(18)27-24(19)28)12-20(25)23(22)30-14-15-6-5-7-17(26)10-15/h3-13H,2,14H2,1H3,(H,27,28).
What are the key properties of 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 423.87 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 4297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).