[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C28H27ClN2O5S — CID 2413419

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H27ClN2O5S/c1-28(2)22-11-7-8-12-24(22)31(3)26(28)16-21(32)18-36-27(33)20-13-14-23(29)25(15-20)37(34,35)30-17-19-9-5-4-6-10-19/h4-16,30H,17-18H2,1-3H3/b26-16-
InChIKeyOBBBKOICWAOUIL-QQXSKIMKSA-N
MW539.05 g/mol
LogP4.86
Rot. Bonds8

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

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 2413419) has the molecular formula C28H27ClN2O5S and a molecular weight of 539.05 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID2413419
Molecular FormulaC28H27ClN2O5S
Molecular Weight539.05 g/mol
Exact Mass538.13
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H27ClN2O5S/c1-28(2)22-11-7-8-12-24(22)31(3)26(28)16-21(32)18-36-27(33)20-13-14-23(29)25(15-20)37(34,35)30-17-19-9-5-4-6-10-19/h4-16,30H,17-18H2,1-3H3/b26-16-
InChIKeyOBBBKOICWAOUIL-QQXSKIMKSA-N
XLogP4.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 54.86
H-Bond Donors ≤ 51
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] 3-(benzylsulfamoyl)-4-chlorobenzoate with MolForge

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
[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
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 27908389
2-chloro-N-(4-methoxyphenyl)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
CID 2318749
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 2413419) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is CN1/C(=C\C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is OBBBKOICWAOUIL-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H27ClN2O5S/c1-28(2)22-11-7-8-12-24(22)31(3)26(28)16-21(32)18-36-27(33)20-13-14-23(29)25(15-20)37(34,35)30-17-19-9-5-4-6-10-19/h4-16,30H,17-18H2,1-3H3/b26-16-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 539.05 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 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] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2413419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).