[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate

C23H25NO5S — CID 42979673

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25NO5S/c1-23(2)19-7-5-6-8-20(19)24(3)21(23)13-18(25)14-29-22(26)17-11-9-16(10-12-17)15-30(4,27)28/h5-13H,14-15H2,1-4H3/b21-13-
InChIKeyCPNPDBXZBDQCPW-BKUYFWCQSA-N
MW427.52 g/mol
LogP3.27
Rot. Bonds6

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 42979673) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID42979673
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25NO5S/c1-23(2)19-7-5-6-8-20(19)24(3)21(23)13-18(25)14-29-22(26)17-11-9-16(10-12-17)15-30(4,27)28/h5-13H,14-15H2,1-4H3/b21-13-
InChIKeyCPNPDBXZBDQCPW-BKUYFWCQSA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 4-(methylsulfonylmethyl)benzoate 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

[(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-oxo-2-phenylacetyl)benzoate
CID 3653366
[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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 25041319
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate (CID 42979673) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate is CN1/C(=C\C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is CPNPDBXZBDQCPW-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-23(2)19-7-5-6-8-20(19)24(3)21(23)13-18(25)14-29-22(26)17-11-9-16(10-12-17)15-30(4,27)28/h5-13H,14-15H2,1-4H3/b21-13-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 427.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 42979673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).