[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C24H20Cl2N2O5S — CID 23932164

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O5S/c25-19-9-8-18(21(26)13-19)14-27-23(29)15-33-24(30)17-5-3-6-20(12-17)34(31,32)28-11-10-16-4-1-2-7-22(16)28/h1-9,12-13H,10-11,14-15H2,(H,27,29)
InChIKeyVNCFYENNUOJEGU-UHFFFAOYSA-N
MW519.41 g/mol
LogP4.22
Rot. Bonds7

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23932164) has the molecular formula C24H20Cl2N2O5S and a molecular weight of 519.41 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID23932164
Molecular FormulaC24H20Cl2N2O5S
Molecular Weight519.41 g/mol
Exact Mass518.05
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O5S/c25-19-9-8-18(21(26)13-19)14-27-23(29)15-33-24(30)17-5-3-6-20(12-17)34(31,32)28-11-10-16-4-1-2-7-22(16)28/h1-9,12-13H,10-11,14-15H2,(H,27,29)
InChIKeyVNCFYENNUOJEGU-UHFFFAOYSA-N
XLogP4.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2332633
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2338041
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2642201
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23932164) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is VNCFYENNUOJEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5S/c25-19-9-8-18(21(26)13-19)14-27-23(29)15-33-24(30)17-5-3-6-20(12-17)34(31,32)28-11-10-16-4-1-2-7-22(16)28/h1-9,12-13H,10-11,14-15H2,(H,27,29).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 519.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23932164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).