1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid

C14H17NO4S — CID 106716870

IUPAC1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17NO4S/c1-10(2)20(18,19)8-7-15-6-5-11-3-4-12(14(16)17)9-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyAMBMFIITINLMLB-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.16
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid

1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid (PubChem CID 106716870) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
PubChem CID106716870
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17NO4S/c1-10(2)20(18,19)8-7-15-6-5-11-3-4-12(14(16)17)9-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyAMBMFIITINLMLB-UHFFFAOYSA-N
XLogP2.16
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid
CID 63748611
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
1-pent-3-ynylindole-6-carboxylic acid
CID 104808364
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
1-but-3-ynylindole-6-carboxylic acid
CID 63750392
1-(2-methylpentyl)indole-6-carboxylic acid
CID 55229260
1-[2-(2-hydroxyethoxy)ethyl]indole-6-carboxylic acid
CID 63748417
1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid
CID 63749665
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
1-(2-amino-2-oxoethyl)indole-6-carboxylic acid
CID 24720961

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid (CID 106716870) is 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid is CC(C)S(=O)(=O)CCn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid?
The InChIKey is AMBMFIITINLMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10(2)20(18,19)8-7-15-6-5-11-3-4-12(14(16)17)9-13(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid?
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 106716870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).