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

C20H19NO4S — CID 135350886

IUPAC(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)/t13?,17-/m1/s1
InChIKeyYTQUHORAJYMUKY-LRHAYUFXSA-N
MW369.44 g/mol
LogP3.24
Rot. Bonds5

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

(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 135350886) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID135350886
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)/t13?,17-/m1/s1
InChIKeyYTQUHORAJYMUKY-LRHAYUFXSA-N
XLogP3.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
(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
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
CID 13054006

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 135350886) is (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YTQUHORAJYMUKY-LRHAYUFXSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)/t13?,17-/m1/s1.
What are the key properties of (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 135350886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).