2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid

C11H11NO4S — CID 76846724

IUPAC2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid
SMILESCS(=O)(=O)c1ccc2[nH]ccc2c1CC(=O)O
InChIInChI=1S/C11H11NO4S/c1-17(15,16)10-3-2-9-7(4-5-12-9)8(10)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyHROQDDJITRKOPL-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.20
Rot. Bonds3

About 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid

2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid (PubChem CID 76846724) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid
PubChem CID76846724
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid
SMILESCS(=O)(=O)c1ccc2[nH]ccc2c1CC(=O)O
InChIInChI=1S/C11H11NO4S/c1-17(15,16)10-3-2-9-7(4-5-12-9)8(10)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyHROQDDJITRKOPL-UHFFFAOYSA-N
XLogP1.20
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1H-indole-5-carboxylic acid
CID 58820277
2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid
CID 83919857
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
2-(6-propan-2-yl-1H-indol-4-yl)acetic acid
CID 174727821
2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
CID 70295344
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806
4-(4-chloro-1H-indol-5-yl)butanoic acid
CID 117348042
1H-indole;3-methylsulfonyl-1H-indole
CID 167634446
2-(1H-indol-4-yl)-2-methylpropanoic acid
CID 117119069
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
2-amino-3-(5-hydroxy-1H-indol-4-yl)propanoic acid
CID 121221701
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid?
The IUPAC name of 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid (CID 76846724) is 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid?
The canonical SMILES for 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid is CS(=O)(=O)c1ccc2[nH]ccc2c1CC(=O)O.
What is the InChIKey of 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid?
The InChIKey is HROQDDJITRKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-17(15,16)10-3-2-9-7(4-5-12-9)8(10)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14).
What are the key properties of 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid?
2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid has a molecular weight of 253.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid is sourced from PubChem (CID 76846724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).