3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid

C13H15NO4S — CID 117182125

IUPAC3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C13H15NO4S/c1-8(2)19(17,18)7-9-6-14-12-10(9)4-3-5-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyVWGLYFSHAQTRDV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.19
Rot. Bonds4

About 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid

3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid (PubChem CID 117182125) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
PubChem CID117182125
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C13H15NO4S/c1-8(2)19(17,18)7-9-6-14-12-10(9)4-3-5-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyVWGLYFSHAQTRDV-UHFFFAOYSA-N
XLogP2.19
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid (CID 117182125) is 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid is CC(C)S(=O)(=O)Cc1c[nH]c2c(C(=O)O)cccc12.
What is the InChIKey of 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid?
The InChIKey is VWGLYFSHAQTRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(2)19(17,18)7-9-6-14-12-10(9)4-3-5-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid?
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 117182125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).