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

C22H18ClN3O5S — CID 2488237

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H18ClN3O5S/c23-17-8-9-20(24-13-17)25-21(27)14-31-22(28)16-5-3-6-18(12-16)32(29,30)26-11-10-15-4-1-2-7-19(15)26/h1-9,12-13H,10-11,14H2,(H,24,25,27)
InChIKeyNAMGTHCEOISQNQ-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.28
Rot. Bonds6

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2488237) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2488237
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H18ClN3O5S/c23-17-8-9-20(24-13-17)25-21(27)14-31-22(28)16-5-3-6-18(12-16)32(29,30)26-11-10-15-4-1-2-7-19(15)26/h1-9,12-13H,10-11,14H2,(H,24,25,27)
InChIKeyNAMGTHCEOISQNQ-UHFFFAOYSA-N
XLogP3.28
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[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
[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
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-pyridin-2-ylbenzamide
CID 25162269
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 25163487
[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-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2389423

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2488237) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is NAMGTHCEOISQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-17-8-9-20(24-13-17)25-21(27)14-31-22(28)16-5-3-6-18(12-16)32(29,30)26-11-10-15-4-1-2-7-19(15)26/h1-9,12-13H,10-11,14H2,(H,24,25,27).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 471.92 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2488237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).