1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole

C19H21NO4S2 — CID 139760341

IUPAC1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole
SMILESCCCc1cc2cc(S(=O)(=O)CC)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S2/c1-3-8-16-13-15-14-18(25(21,22)4-2)11-12-19(15)20(16)26(23,24)17-9-6-5-7-10-17/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyJPYGSLDXCGJEQA-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.62
Rot. Bonds6

About 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole

1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole (PubChem CID 139760341) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole
PubChem CID139760341
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole
SMILESCCCc1cc2cc(S(=O)(=O)CC)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S2/c1-3-8-16-13-15-14-18(25(21,22)4-2)11-12-19(15)20(16)26(23,24)17-9-6-5-7-10-17/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyJPYGSLDXCGJEQA-UHFFFAOYSA-N
XLogP3.62
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole?
The IUPAC name of 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole (CID 139760341) is 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole?
The canonical SMILES for 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole is CCCc1cc2cc(S(=O)(=O)CC)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole?
The InChIKey is JPYGSLDXCGJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-3-8-16-13-15-14-18(25(21,22)4-2)11-12-19(15)20(16)26(23,24)17-9-6-5-7-10-17/h5-7,9-14H,3-4,8H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole?
1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole has a molecular weight of 391.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole is sourced from PubChem (CID 139760341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).