[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate

C21H19ClFNO3 — CID 2091913

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccc(F)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C21H19ClFNO3/c1-21(2)16-6-4-5-7-18(16)24(3)19(21)11-14(25)12-27-20(26)15-9-8-13(23)10-17(15)22/h4-11H,12H2,1-3H3/b19-11+
InChIKeyLOMYHYVTOVUABK-YBFXNURJSA-N
MW387.84 g/mol
LogP4.52
Rot. Bonds4

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate (PubChem CID 2091913) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
PubChem CID2091913
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccc(F)cc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C21H19ClFNO3/c1-21(2)16-6-4-5-7-18(16)24(3)19(21)11-14(25)12-27-20(26)15-9-8-13(23)10-17(15)22/h4-11H,12H2,1-3H3/b19-11+
InChIKeyLOMYHYVTOVUABK-YBFXNURJSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046151
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23794524
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate (CID 2091913) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate is CN1/C(=C/C(=O)COC(=O)c2ccc(F)cc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate?
The InChIKey is LOMYHYVTOVUABK-YBFXNURJSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-21(2)16-6-4-5-7-18(16)24(3)19(21)11-14(25)12-27-20(26)15-9-8-13(23)10-17(15)22/h4-11H,12H2,1-3H3/b19-11+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate has a molecular weight of 387.84 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).