1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid

C22H23NO4S — CID 12842047

IUPAC1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-3-15-9-10-18-17(11-15)12-19(21(25)26)23(18)20(24)14(2)13-28-22(27)16-7-5-4-6-8-16/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyGNDZHYWVELXVFR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.80
Rot. Bonds6

About 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid

1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12842047) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID12842047
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-3-15-9-10-18-17(11-15)12-19(21(25)26)23(18)20(24)14(2)13-28-22(27)16-7-5-4-6-8-16/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyGNDZHYWVELXVFR-UHFFFAOYSA-N
XLogP3.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Wy 44221
CID 132919
1-(3-(Benzoylthio)-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494323
1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 5351342
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 12764228
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764229
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234
1-(3-Benzoylsulfanyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764243
1-(3-Acetylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764248
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22818650
1-(4-Carboxy-2-methyl-pentanoyl)-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459098

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid (CID 12842047) is 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid is CCc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1.
What is the InChIKey of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is GNDZHYWVELXVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-15-9-10-18-17(11-15)12-19(21(25)26)23(18)20(24)14(2)13-28-22(27)16-7-5-4-6-8-16/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,26).
What are the key properties of 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid?
1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylsulfanyl-2-methylpropanoyl)-5-ethyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12842047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).