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

C20H21NO5S2 — CID 8565509

IUPAC[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESC[C@H]1Cc2cc(C(=O)COC(=O)CSc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-14-10-16-11-15(8-9-18(16)21(14)28(2,24)25)19(22)12-26-20(23)13-27-17-6-4-3-5-7-17/h3-9,11,14H,10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFXPBGAXPQOHSEN-AWEZNQCLSA-N
MW419.52 g/mol
LogP2.92
Rot. Bonds7

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

[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 8565509) 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-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID8565509
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-phenylsulfanylacetate
SMILESC[C@H]1Cc2cc(C(=O)COC(=O)CSc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-14-10-16-11-15(8-9-18(16)21(14)28(2,24)25)19(22)12-26-20(23)13-27-17-6-4-3-5-7-17/h3-9,11,14H,10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFXPBGAXPQOHSEN-AWEZNQCLSA-N
XLogP2.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8530343
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535445
(2S)-2-methyl-1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 9483091
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8567125
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8510267
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386260
2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate (CID 8565509) is [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate is C[C@H]1Cc2cc(C(=O)COC(=O)CSc3ccccc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is FXPBGAXPQOHSEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-14-10-16-11-15(8-9-18(16)21(14)28(2,24)25)19(22)12-26-20(23)13-27-17-6-4-3-5-7-17/h3-9,11,14H,10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 419.52 g/mol, XLogP of 2.92, 7 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-phenylsulfanylacetate is sourced from PubChem (CID 8565509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).