[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C22H17Cl2N3O5S — CID 2389423

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O5S/c23-16-11-18(24)21(25-12-16)26-20(28)13-32-22(29)15-5-3-6-17(10-15)33(30,31)27-9-8-14-4-1-2-7-19(14)27/h1-7,10-12H,8-9,13H2,(H,25,26,28)
InChIKeyIISKTIKIJNNERF-UHFFFAOYSA-N
MW506.37 g/mol
LogP3.94
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2389423) has the molecular formula C22H17Cl2N3O5S and a molecular weight of 506.37 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2389423
Molecular FormulaC22H17Cl2N3O5S
Molecular Weight506.37 g/mol
Exact Mass505.03
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O5S/c23-16-11-18(24)21(25-12-16)26-20(28)13-32-22(29)15-5-3-6-17(10-15)33(30,31)27-9-8-14-4-1-2-7-19(14)27/h1-7,10-12H,8-9,13H2,(H,25,26,28)
InChIKeyIISKTIKIJNNERF-UHFFFAOYSA-N
XLogP3.94
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2360242
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2389690
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2488237
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 3943425
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853275
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853299
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5172196
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4853901
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2091671
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2472709
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3909369
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4853241

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2389423) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is IISKTIKIJNNERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5S/c23-16-11-18(24)21(25-12-16)26-20(28)13-32-22(29)15-5-3-6-17(10-15)33(30,31)27-9-8-14-4-1-2-7-19(14)27/h1-7,10-12H,8-9,13H2,(H,25,26,28).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 506.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2389423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).