1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid

C15H19NO4S — CID 117172113

IUPAC1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
SMILESCCn1cc(CS(=O)(=O)C(C)C)c2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO4S/c1-4-16-8-11(9-21(19,20)10(2)3)14-12(15(17)18)6-5-7-13(14)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyXUMGVQGZRWKLSM-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.68
Rot. Bonds5

About 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid

1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid (PubChem CID 117172113) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
PubChem CID117172113
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
SMILESCCn1cc(CS(=O)(=O)C(C)C)c2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO4S/c1-4-16-8-11(9-21(19,20)10(2)3)14-12(15(17)18)6-5-7-13(14)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyXUMGVQGZRWKLSM-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid (CID 117172113) is 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid is CCn1cc(CS(=O)(=O)C(C)C)c2c(C(=O)O)cccc21.
What is the InChIKey of 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid?
The InChIKey is XUMGVQGZRWKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-16-8-11(9-21(19,20)10(2)3)14-12(15(17)18)6-5-7-13(14)16/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid?
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid is sourced from PubChem (CID 117172113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).