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

C27H25FN2O5S — CID 25046151

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCN1C(=CC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C27H25FN2O5S/c1-27(2)23-9-4-5-10-24(23)30(3)25(27)16-21(31)17-35-26(32)18-7-6-8-22(15-18)36(33,34)29-20-13-11-19(28)12-14-20/h4-16,29H,17H2,1-3H3
InChIKeyZUYGYIHJEHEFIE-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.66
Rot. Bonds7

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25046151) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID25046151
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCN1C(=CC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C27H25FN2O5S/c1-27(2)23-9-4-5-10-24(23)30(3)25(27)16-21(31)17-35-26(32)18-7-6-8-22(15-18)36(33,34)29-20-13-11-19(28)12-14-20/h4-16,29H,17H2,1-3H3
InChIKeyZUYGYIHJEHEFIE-UHFFFAOYSA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 25041319
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2642129
[(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] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[(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] 4-methyl-3-nitrobenzoate
CID 4653174
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
N-(4-chlorophenyl)-4-[2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 4305840
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 25046151) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is CN1C(=CC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is ZUYGYIHJEHEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-27(2)23-9-4-5-10-24(23)30(3)25(27)16-21(31)17-35-26(32)18-7-6-8-22(15-18)36(33,34)29-20-13-11-19(28)12-14-20/h4-16,29H,17H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 508.57 g/mol, XLogP of 4.66, 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] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25046151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).