(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one

C25H21BrFNO3 — CID 126118552

IUPAC(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21
InChIInChI=1S/C25H21BrFNO3/c1-3-28-22-10-5-4-9-19(22)20(25(28)29)12-17-13-21(26)24(23(14-17)30-2)31-15-16-7-6-8-18(27)11-16/h4-14H,3,15H2,1-2H3/b20-12-
InChIKeyFLRRIXYMJRAJCG-NDENLUEZSA-N
MW482.35 g/mol
LogP6.08
Rot. Bonds6

About (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one

(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one (PubChem CID 126118552) has the molecular formula C25H21BrFNO3 and a molecular weight of 482.35 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
PubChem CID126118552
Molecular FormulaC25H21BrFNO3
Molecular Weight482.35 g/mol
Exact Mass481.07
IUPAC Name(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21
InChIInChI=1S/C25H21BrFNO3/c1-3-28-22-10-5-4-9-19(22)20(25(28)29)12-17-13-21(26)24(23(14-17)30-2)31-15-16-7-6-8-18(27)11-16/h4-14H,3,15H2,1-2H3/b20-12-
InChIKeyFLRRIXYMJRAJCG-NDENLUEZSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one 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

(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122201
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
CID 126125832
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668878
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126058370
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339908
(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
CID 126128152
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656
(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
CID 126121868

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one?
The IUPAC name of (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one (CID 126118552) is (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one?
The InChIKey is FLRRIXYMJRAJCG-NDENLUEZSA-N. The full InChI is InChI=1S/C25H21BrFNO3/c1-3-28-22-10-5-4-9-19(22)20(25(28)29)12-17-13-21(26)24(23(14-17)30-2)31-15-16-7-6-8-18(27)11-16/h4-14H,3,15H2,1-2H3/b20-12-.
What are the key properties of (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one?
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one has a molecular weight of 482.35 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126118552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).