ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate

C22H23NO4S — CID 57272025

IUPACethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)CSC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-3-27-21(25)19-13-17-11-7-8-12-18(17)23(19)20(24)15(2)14-28-22(26)16-9-5-4-6-10-16/h4-12,15,19H,3,13-14H2,1-2H3/t15-,19+/m1/s1
InChIKeyOPEOMXXMGWBRHM-BEFAXECRSA-N
MW397.50 g/mol
LogP3.72
Rot. Bonds6

About ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 57272025) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID57272025
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nameethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)CSC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-3-27-21(25)19-13-17-11-7-8-12-18(17)23(19)20(24)15(2)14-28-22(26)16-9-5-4-6-10-16/h4-12,15,19H,3,13-14H2,1-2H3/t15-,19+/m1/s1
InChIKeyOPEOMXXMGWBRHM-BEFAXECRSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 54062385
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate (CID 57272025) is ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)CSC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is OPEOMXXMGWBRHM-BEFAXECRSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-27-21(25)19-13-17-11-7-8-12-18(17)23(19)20(24)15(2)14-28-22(26)16-9-5-4-6-10-16/h4-12,15,19H,3,13-14H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 57272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).