1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

C19H17NO4S — CID 12764243

IUPAC1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(SCCC(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c21-17(10-11-25-19(24)13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)12-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)
InChIKeyYKFWAGJPIWVMBS-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764243) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID12764243
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(SCCC(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c21-17(10-11-25-19(24)13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)12-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)
InChIKeyYKFWAGJPIWVMBS-UHFFFAOYSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.99
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

2-[(5Z)-5-[1-(carboxymethyl)-2-oxo-indolin-3-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic acid
CID 2872940
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-Mercaptopropanoyl)-indoline-2-carboxylic acid
CID 12764244
1-(3-Acetylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764248
(S,S) 1-(3-Benzoylsulfanyl-2-methyl-propionyl)-octahydro-indole-2-carboxylic acid
CID 13069279

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 12764243) is 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is O=C(SCCC(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YKFWAGJPIWVMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-17(10-11-25-19(24)13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)12-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23).
What are the key properties of 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).