[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C24H19Cl3N2O5S — CID 23824667

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N2O5S/c1-14(23(30)28-21-13-19(26)18(25)12-20(21)27)34-24(31)16-6-4-7-17(11-16)35(32,33)29-10-9-15-5-2-3-8-22(15)29/h2-8,11-14H,9-10H2,1H3,(H,28,30)
InChIKeyUUJZIBIHDPNEEB-UHFFFAOYSA-N
MW553.85 g/mol
LogP5.58
Rot. Bonds6

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23824667) has the molecular formula C24H19Cl3N2O5S and a molecular weight of 553.85 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID23824667
Molecular FormulaC24H19Cl3N2O5S
Molecular Weight553.85 g/mol
Exact Mass552.01
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N2O5S/c1-14(23(30)28-21-13-19(26)18(25)12-20(21)27)34-24(31)16-6-4-7-17(11-16)35(32,33)29-10-9-15-5-2-3-8-22(15)29/h2-8,11-14H,9-10H2,1H3,(H,28,30)
InChIKeyUUJZIBIHDPNEEB-UHFFFAOYSA-N
XLogP5.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2638074
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846874
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propan-2-ylphenyl)benzamide
CID 7958230
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2674993
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23824667) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is UUJZIBIHDPNEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2O5S/c1-14(23(30)28-21-13-19(26)18(25)12-20(21)27)34-24(31)16-6-4-7-17(11-16)35(32,33)29-10-9-15-5-2-3-8-22(15)29/h2-8,11-14H,9-10H2,1H3,(H,28,30).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 553.85 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23824667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).