[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate

C22H21Cl2NO3S — CID 39906022

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
SMILESCN1/C(=C\C(=O)COC(=O)CSc2c(Cl)cccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2NO3S/c1-22(2)15-7-4-5-10-18(15)25(3)19(22)11-14(26)12-28-20(27)13-29-21-16(23)8-6-9-17(21)24/h4-11H,12-13H2,1-3H3/b19-11-
InChIKeyYPUXCXBRZCSFRL-ODLFYWEKSA-N
MW450.39 g/mol
LogP5.51
Rot. Bonds6

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate (PubChem CID 39906022) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
PubChem CID39906022
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
SMILESCN1/C(=C\C(=O)COC(=O)CSc2c(Cl)cccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2NO3S/c1-22(2)15-7-4-5-10-18(15)25(3)19(22)11-14(26)12-28-20(27)13-29-21-16(23)8-6-9-17(21)24/h4-11H,12-13H2,1-3H3/b19-11-
InChIKeyYPUXCXBRZCSFRL-ODLFYWEKSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate 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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2484711
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3948455
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564505
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate (CID 39906022) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate is CN1/C(=C\C(=O)COC(=O)CSc2c(Cl)cccc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate?
The InChIKey is YPUXCXBRZCSFRL-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-22(2)15-7-4-5-10-18(15)25(3)19(22)11-14(26)12-28-20(27)13-29-21-16(23)8-6-9-17(21)24/h4-11H,12-13H2,1-3H3/b19-11-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate has a molecular weight of 450.39 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate is sourced from PubChem (CID 39906022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).