1-propan-2-ylsulfonylindole-3-carboxylic acid

C12H13NO4S — CID 90031230

IUPAC1-propan-2-ylsulfonylindole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)n1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO4S/c1-8(2)18(16,17)13-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-8H,1-2H3,(H,14,15)
InChIKeyVUECPTLASBKKSD-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.93
Rot. Bonds3

About 1-propan-2-ylsulfonylindole-3-carboxylic acid

1-propan-2-ylsulfonylindole-3-carboxylic acid (PubChem CID 90031230) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonylindole-3-carboxylic acid
PubChem CID90031230
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name1-propan-2-ylsulfonylindole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)n1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO4S/c1-8(2)18(16,17)13-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-8H,1-2H3,(H,14,15)
InChIKeyVUECPTLASBKKSD-UHFFFAOYSA-N
XLogP1.93
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylindole-3-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonylindole-3-carboxylic acid (CID 90031230) is 1-propan-2-ylsulfonylindole-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonylindole-3-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonylindole-3-carboxylic acid is CC(C)S(=O)(=O)n1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-propan-2-ylsulfonylindole-3-carboxylic acid?
The InChIKey is VUECPTLASBKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(2)18(16,17)13-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-8H,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-ylsulfonylindole-3-carboxylic acid?
1-propan-2-ylsulfonylindole-3-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylindole-3-carboxylic acid is sourced from PubChem (CID 90031230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).