1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid

C17H15NO4S — CID 172654724

IUPAC1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C17H15NO4S/c1-18-10-15(17(19)20)14-9-12(5-8-16(14)18)11-3-6-13(7-4-11)23(2,21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyPQPZPRRBBZXKMT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.95
Rot. Bonds3

About 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid

1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid (PubChem CID 172654724) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
PubChem CID172654724
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C17H15NO4S/c1-18-10-15(17(19)20)14-9-12(5-8-16(14)18)11-3-6-13(7-4-11)23(2,21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyPQPZPRRBBZXKMT-UHFFFAOYSA-N
XLogP2.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(diethylsulfamoyl)-1-methylindole-3-carboxylic acid
CID 663444
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766
1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
CID 83919780
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
1-methyl-3-[4-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]indole
CID 150247022
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
2-(1-methyl-5-phenylindol-3-yl)acetamide
CID 82501452
5-fluoro-2-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
CID 155818629
5-fluoro-1-methylsulfonylindole-3-carboxylic acid
CID 90030984
5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid
CID 80502864

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid (CID 172654724) is 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid is Cn1cc(C(=O)O)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21.
What is the InChIKey of 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid?
The InChIKey is PQPZPRRBBZXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-18-10-15(17(19)20)14-9-12(5-8-16(14)18)11-3-6-13(7-4-11)23(2,21)22/h3-10H,1-2H3,(H,19,20).
What are the key properties of 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid?
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid is sourced from PubChem (CID 172654724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).