[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate

C18H17ClN2O5S — CID 8588922

IUPAC[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(Cl)ccn3)ccc21
InChIInChI=1S/C18H17ClN2O5S/c1-2-27(24,25)21-8-6-12-9-13(3-4-16(12)21)17(22)11-26-18(23)15-10-14(19)5-7-20-15/h3-5,7,9-10H,2,6,8,11H2,1H3
InChIKeyCBBKVBQXFWYJMX-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.49
Rot. Bonds6

About [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8588922) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8588922
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(Cl)ccn3)ccc21
InChIInChI=1S/C18H17ClN2O5S/c1-2-27(24,25)21-8-6-12-9-13(3-4-16(12)21)17(22)11-26-18(23)15-10-14(19)5-7-20-15/h3-5,7,9-10H,2,6,8,11H2,1H3
InChIKeyCBBKVBQXFWYJMX-UHFFFAOYSA-N
XLogP2.49
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7541316
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 30005490
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644909
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825657
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7540300
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517688
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
CID 55373885
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46814655

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8588922) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(Cl)ccn3)ccc21.
What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is CBBKVBQXFWYJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-2-27(24,25)21-8-6-12-9-13(3-4-16(12)21)17(22)11-26-18(23)15-10-14(19)5-7-20-15/h3-5,7,9-10H,2,6,8,11H2,1H3.
What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8588922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).