5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole

C17H15NO6S2 — CID 71460875

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole
SMILESCS(=O)(=O)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C17H15NO6S2/c1-25(19,20)18-7-6-12-10-13(2-4-15(12)18)26(21,22)14-3-5-16-17(11-14)24-9-8-23-16/h2-7,10-11H,8-9H2,1H3
InChIKeyVMRXYOXIWDJVJP-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.05
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole (PubChem CID 71460875) has the molecular formula C17H15NO6S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole
PubChem CID71460875
Molecular FormulaC17H15NO6S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole
SMILESCS(=O)(=O)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C17H15NO6S2/c1-25(19,20)18-7-6-12-10-13(2-4-15(12)18)26(21,22)14-3-5-16-17(11-14)24-9-8-23-16/h2-7,10-11H,8-9H2,1H3
InChIKeyVMRXYOXIWDJVJP-UHFFFAOYSA-N
XLogP2.05
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole (CID 71460875) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole is CS(=O)(=O)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole?
The InChIKey is VMRXYOXIWDJVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S2/c1-25(19,20)18-7-6-12-10-13(2-4-15(12)18)26(21,22)14-3-5-16-17(11-14)24-9-8-23-16/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole has a molecular weight of 393.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole is sourced from PubChem (CID 71460875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).