3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid

C17H15NO4S2 — CID 22034357

IUPAC3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCc1ccc(Sc2c(C(=O)O)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H15NO4S2/c1-10-3-5-11(6-4-10)23-16-13-8-7-12(24(2,21)22)9-14(13)18-15(16)17(19)20/h3-9,18H,1-2H3,(H,19,20)
InChIKeySASYPRXFSRTHMW-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid

3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid (PubChem CID 22034357) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
PubChem CID22034357
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCc1ccc(Sc2c(C(=O)O)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H15NO4S2/c1-10-3-5-11(6-4-10)23-16-13-8-7-12(24(2,21)22)9-14(13)18-15(16)17(19)20/h3-9,18H,1-2H3,(H,19,20)
InChIKeySASYPRXFSRTHMW-UHFFFAOYSA-N
XLogP3.73
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid (CID 22034357) is 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid is Cc1ccc(Sc2c(C(=O)O)[nH]c3cc(S(C)(=O)=O)ccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is SASYPRXFSRTHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c1-10-3-5-11(6-4-10)23-16-13-8-7-12(24(2,21)22)9-14(13)18-15(16)17(19)20/h3-9,18H,1-2H3,(H,19,20).
What are the key properties of 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22034357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).