[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

C20H21NO5S2 — CID 8535445

IUPAC[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-13-10-15-11-14(8-9-17(15)21(13)28(3,24)25)18(22)12-26-20(23)16-6-4-5-7-19(16)27-2/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyONBRUCPRXOTHNM-ZDUSSCGKSA-N
MW419.52 g/mol
LogP3.16
Rot. Bonds6

About [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8535445) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8535445
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-13-10-15-11-14(8-9-17(15)21(13)28(3,24)25)18(22)12-26-20(23)16-6-4-5-7-19(16)27-2/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1
InChIKeyONBRUCPRXOTHNM-ZDUSSCGKSA-N
XLogP3.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 8565509
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8567125
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386260
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8510267
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8530343
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472294

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8535445) is [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O.
What is the InChIKey of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is ONBRUCPRXOTHNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-13-10-15-11-14(8-9-17(15)21(13)28(3,24)25)18(22)12-26-20(23)16-6-4-5-7-19(16)27-2/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 419.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8535445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).