[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C23H25ClN2O5S — CID 3977563

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN1C(=CC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25ClN2O5S/c1-23(2)18-8-6-7-9-20(18)26(5)21(23)12-15(27)14-31-22(28)17-13-16(10-11-19(17)24)32(29,30)25(3)4/h6-13H,14H2,1-5H3
InChIKeyOMOMFULMZJWZGT-UHFFFAOYSA-N
MW476.98 g/mol
LogP3.63
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 3977563) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID3977563
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN1C(=CC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25ClN2O5S/c1-23(2)18-8-6-7-9-20(18)26(5)21(23)12-15(27)14-31-22(28)17-13-16(10-11-19(17)24)32(29,30)25(3)4/h6-13H,14H2,1-5H3
InChIKeyOMOMFULMZJWZGT-UHFFFAOYSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-4-fluorobenzoate
CID 2091913
[(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] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
[(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] 1H-indole-3-carboxylate
CID 7492880
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2434096
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2642129
[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 [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 3977563) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN1C(=CC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is OMOMFULMZJWZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-23(2)18-8-6-7-9-20(18)26(5)21(23)12-15(27)14-31-22(28)17-13-16(10-11-19(17)24)32(29,30)25(3)4/h6-13H,14H2,1-5H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 476.98 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3977563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).