[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate

C22H24N2O5S — CID 2097336

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C22H24N2O5S/c1-22(2)18-10-5-6-11-19(18)24(4)20(22)13-16(25)14-29-21(26)15-8-7-9-17(12-15)30(27,28)23-3/h5-13,23H,14H2,1-4H3/b20-13+
InChIKeyJMUOVGJNSCBPMA-DEDYPNTBSA-N
MW428.51 g/mol
LogP2.63
Rot. Bonds6

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2097336) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate
PubChem CID2097336
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C22H24N2O5S/c1-22(2)18-10-5-6-11-19(18)24(4)20(22)13-16(25)14-29-21(26)15-8-7-9-17(12-15)30(27,28)23-3/h5-13,23H,14H2,1-4H3/b20-13+
InChIKeyJMUOVGJNSCBPMA-DEDYPNTBSA-N
XLogP2.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
ethyl 3-({N-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-beta-alanyl}amino)benzoate
CID 3244011
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 3984516
[2-[Benzyl(methyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 24979953
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4283857
(2-Morpholin-4-yl-2-oxoethyl) 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5073388
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3279670
4-(2,3-Dihydro-indole-1-sulfonyl)-benzoic acid methyl ester
CID 863628
[2-(2-Methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553785
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2998430
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 3575404
(2-Anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3976799

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate (CID 2097336) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is JMUOVGJNSCBPMA-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-22(2)18-10-5-6-11-19(18)24(4)20(22)13-16(25)14-29-21(26)15-8-7-9-17(12-15)30(27,28)23-3/h5-13,23H,14H2,1-4H3/b20-13+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 428.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2097336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).