2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid

C15H19NO4S — CID 117180896

IUPAC2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C15H19NO4S/c1-4-21(19,20)9-13-7-11-5-6-12(15(17)18)8-14(11)16(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyKLVXMOHHJOESCD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.86
Rot. Bonds5

About 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid

2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid (PubChem CID 117180896) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
PubChem CID117180896
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C15H19NO4S/c1-4-21(19,20)9-13-7-11-5-6-12(15(17)18)8-14(11)16(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyKLVXMOHHJOESCD-UHFFFAOYSA-N
XLogP2.86
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117180923
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925
2-[(cyclopropylamino)methyl]-1-propan-2-ylindole-6-carboxylic acid
CID 117180869
1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
CID 117177444
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
CID 117177475
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117196091
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
methyl 1,2-di(propan-2-yl)indole-6-carboxylate
CID 164731183

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid (CID 117180896) is 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid is CCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C(C)C.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The InChIKey is KLVXMOHHJOESCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-21(19,20)9-13-7-11-5-6-12(15(17)18)8-14(11)16(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 117180896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).