[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C28H28N2O5S — CID 25041319

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)C=C3N(C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-19-9-13-21(14-10-19)29-36(33,34)23-15-11-20(12-16-23)27(32)35-18-22(31)17-26-28(2,3)24-7-5-6-8-25(24)30(26)4/h5-17,29H,18H2,1-4H3
InChIKeyOVWUEFQNZCXLTA-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.83
Rot. Bonds7

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 25041319) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID25041319
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)C=C3N(C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-19-9-13-21(14-10-19)29-36(33,34)23-15-11-20(12-16-23)27(32)35-18-22(31)17-26-28(2,3)24-7-5-6-8-25(24)30(26)4/h5-17,29H,18H2,1-4H3
InChIKeyOVWUEFQNZCXLTA-UHFFFAOYSA-N
XLogP4.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.83
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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046151
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
N-(4-chlorophenyl)-4-[2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 4305840
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 25041319) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)C=C3N(C)c4ccccc4C3(C)C)cc2)cc1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is OVWUEFQNZCXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-19-9-13-21(14-10-19)29-36(33,34)23-15-11-20(12-16-23)27(32)35-18-22(31)17-26-28(2,3)24-7-5-6-8-25(24)30(26)4/h5-17,29H,18H2,1-4H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 504.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 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] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25041319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).