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

C18H17NO6S2 — CID 56969172

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole
SMILESCc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C18H17NO6S2/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNFGCCMBOGVAWEC-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.36
Rot. Bonds3

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

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole (PubChem CID 56969172) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole
PubChem CID56969172
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole
SMILESCc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C18H17NO6S2/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNFGCCMBOGVAWEC-UHFFFAOYSA-N
XLogP2.36
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole (CID 56969172) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole is Cc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole?
The InChIKey is NFGCCMBOGVAWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole has a molecular weight of 407.47 g/mol, XLogP of 2.36, 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)-3-methyl-1-methylsulfonylindole is sourced from PubChem (CID 56969172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).