5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid

C16H13NO5S — CID 142778079

IUPAC5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2ccc3[nH]cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C16H13NO5S/c1-23(20,21)12-5-2-10(3-6-12)22-11-4-7-15-13(8-11)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyASEQWPHVCDSKBJ-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.06
Rot. Bonds4

About 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid

5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid (PubChem CID 142778079) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid
PubChem CID142778079
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2ccc3[nH]cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C16H13NO5S/c1-23(20,21)12-5-2-10(3-6-12)22-11-4-7-15-13(8-11)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyASEQWPHVCDSKBJ-UHFFFAOYSA-N
XLogP3.06
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
2-oxo-2-(5-propan-2-yloxy-1H-indol-3-yl)acetic acid
CID 80502669
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
3-methyl-5-phenoxy-1H-indole
CID 82494590
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
5-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63850017
5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 82297777
5-(5-methoxy-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 136986326
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
5-[6-[[acetyl(methyl)amino]methyl]pyrimidin-4-yl]oxy-1H-indole-3-carboxylic acid
CID 67535994
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid (CID 142778079) is 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid is CS(=O)(=O)c1ccc(Oc2ccc3[nH]cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid?
The InChIKey is ASEQWPHVCDSKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-23(20,21)12-5-2-10(3-6-12)22-11-4-7-15-13(8-11)14(9-17-15)16(18)19/h2-9,17H,1H3,(H,18,19).
What are the key properties of 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid?
5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 142778079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).