6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid

C20H23NO4S2 — CID 22572741

IUPAC6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Sc2cc3c(cc2C(C)(C)C)N(C(=O)O)CC3)cc1
InChIInChI=1S/C20H23NO4S2/c1-13-5-7-15(8-6-13)27(24,25)26-18-11-14-9-10-21(19(22)23)17(14)12-16(18)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
InChIKeyWIHRFQLJEGQBTR-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.81
Rot. Bonds3

About 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid

6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid (PubChem CID 22572741) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid
PubChem CID22572741
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Sc2cc3c(cc2C(C)(C)C)N(C(=O)O)CC3)cc1
InChIInChI=1S/C20H23NO4S2/c1-13-5-7-15(8-6-13)27(24,25)26-18-11-14-9-10-21(19(22)23)17(14)12-16(18)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
InChIKeyWIHRFQLJEGQBTR-UHFFFAOYSA-N
XLogP4.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-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

6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid
CID 22572797
4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
CID 20756530
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
N,N-dimethyl-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 37349622
(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
N-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2,3-dihydroindole-1-carboxamide
CID 110316012
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
N-methyl-5-[(4-methylphenyl)methylsulfamoyl]-2,3-dihydroindole-1-carboxamide
CID 53059177
N-(1-benzoyl-2,3-dihydroindol-5-yl)-4-methylbenzenesulfonamide
CID 112506160
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
5-[(4-methylphenyl)sulfamoyl]-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53059050
6-(difluoromethyl)-2,3-dihydroindole-1-carboxylic acid
CID 121365533

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid (CID 22572741) is 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid is Cc1ccc(S(=O)(=O)Sc2cc3c(cc2C(C)(C)C)N(C(=O)O)CC3)cc1.
What is the InChIKey of 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is WIHRFQLJEGQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-13-5-7-15(8-6-13)27(24,25)26-18-11-14-9-10-21(19(22)23)17(14)12-16(18)20(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid?
6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 22572741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).