6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid

C13H15NO4S — CID 22497218

IUPAC6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-11(13(15)16)10-5-4-9(6-12(10)14)19(3,17)18/h4-8H,1-3H3,(H,15,16)
InChIKeyCZGPMXKBWZPHHN-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.32
Rot. Bonds3

About 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid

6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid (PubChem CID 22497218) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
PubChem CID22497218
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-11(13(15)16)10-5-4-9(6-12(10)14)19(3,17)18/h4-8H,1-3H3,(H,15,16)
InChIKeyCZGPMXKBWZPHHN-UHFFFAOYSA-N
XLogP2.32
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
CID 83919780
4-oxo-1-propan-2-yl-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 82250463
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
CID 172654724
6-iodo-1-propan-2-ylindole-4-carboxylic acid
CID 67469165
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
6-ethyl-1-propan-2-ylindole-4-carboxylic acid
CID 123691818
1-propan-2-ylsulfonylindole-3-carboxylic acid
CID 90031230
6-bromo-N-(2-methoxyethyl)-1-propan-2-ylindole-3-carboxamide
CID 172674648
1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid
CID 67814566
2-(6-methyl-1-propan-2-ylindol-3-yl)propanoic acid
CID 117122158

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid?
The IUPAC name of 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid (CID 22497218) is 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid.
What is the SMILES notation for 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid?
The canonical SMILES for 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid is CC(C)n1cc(C(=O)O)c2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid?
The InChIKey is CZGPMXKBWZPHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(2)14-7-11(13(15)16)10-5-4-9(6-12(10)14)19(3,17)18/h4-8H,1-3H3,(H,15,16).
What are the key properties of 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid?
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid is sourced from PubChem (CID 22497218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).