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

C11H11NO4S — CID 83919857

IUPAC2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid
SMILESCS(=O)(=O)c1cccc2[nH]c(CC(=O)O)cc12
InChIInChI=1S/C11H11NO4S/c1-17(15,16)10-4-2-3-9-8(10)5-7(12-9)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyNQFQUJONLGRNOW-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.20
Rot. Bonds3

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

2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid (PubChem CID 83919857) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid
PubChem CID83919857
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid
SMILESCS(=O)(=O)c1cccc2[nH]c(CC(=O)O)cc12
InChIInChI=1S/C11H11NO4S/c1-17(15,16)10-4-2-3-9-8(10)5-7(12-9)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14)
InChIKeyNQFQUJONLGRNOW-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

2-(4-sulfanyl-1H-indol-2-yl)acetic acid
CID 70452215
2-(4-methoxy-1H-indol-2-yl)acetic acid
CID 28806414
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
2-(4-hydroxy-1H-indol-2-yl)acetamide
CID 139709684
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
4-methyl-2-(methylsulfonylmethyl)-1H-indole
CID 117184823
2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid
CID 151506591
2-(3-methylsulfonyl-2-pyridinyl)acetic acid
CID 114600213
1-methylsulfonylnaphthalene
CID 11206535
2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid
CID 76846724
CID 54377874
CID 54377874
2-(1-methyl-9H-carbazol-2-yl)acetic acid
CID 54249777

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid?
The IUPAC name of 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid (CID 83919857) is 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid?
The canonical SMILES for 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid is CS(=O)(=O)c1cccc2[nH]c(CC(=O)O)cc12.
What is the InChIKey of 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid?
The InChIKey is NQFQUJONLGRNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-17(15,16)10-4-2-3-9-8(10)5-7(12-9)6-11(13)14/h2-5,12H,6H2,1H3,(H,13,14).
What are the key properties of 2-(4-methylsulfonyl-1H-indol-2-yl)acetic acid?
2-(4-methylsulfonyl-1H-indol-2-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-(4-methylsulfonyl-1H-indol-2-yl)acetic acid is sourced from PubChem (CID 83919857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).