[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C20H21NO6S — CID 8528770

IUPAC[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(C)cc3O)ccc21
InChIInChI=1S/C20H21NO6S/c1-3-28(25,26)21-9-8-14-11-15(5-7-17(14)21)19(23)12-27-20(24)16-6-4-13(2)10-18(16)22/h4-7,10-11,22H,3,8-9,12H2,1-2H3
InChIKeySXSWTWZPKWBFJE-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.45
Rot. Bonds6

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

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 8528770) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID8528770
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(C)cc3O)ccc21
InChIInChI=1S/C20H21NO6S/c1-3-28(25,26)21-9-8-14-11-15(5-7-17(14)21)19(23)12-27-20(24)16-6-4-13(2)10-18(16)22/h4-7,10-11,22H,3,8-9,12H2,1-2H3
InChIKeySXSWTWZPKWBFJE-UHFFFAOYSA-N
XLogP2.45
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588922
[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] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55374152
[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] 2-benzamidopropanoate
CID 55373885
[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-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46814655
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] (E)-3-(furan-2-yl)prop-2-enoate
CID 7540300
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 102662175
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55373710

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 8528770) is [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(C)cc3O)ccc21.
What is the InChIKey of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is SXSWTWZPKWBFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-28(25,26)21-9-8-14-11-15(5-7-17(14)21)19(23)12-27-20(24)16-6-4-13(2)10-18(16)22/h4-7,10-11,22H,3,8-9,12H2,1-2H3.
What are the key properties of [2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 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] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 8528770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).