5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole

C20H15F3N2O2S — CID 141177274

IUPAC5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2cccc3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C20H15F3N2O2S/c1-2-28(26,27)14-6-3-5-12(9-14)15-7-4-8-17-18(15)16-10-13(20(21,22)23)11-24-19(16)25-17/h3-11H,2H2,1H3,(H,24,25)
InChIKeyUKZJLEXVGLZKMG-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.20
Rot. Bonds3

About 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole

5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole (PubChem CID 141177274) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
PubChem CID141177274
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2cccc3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C20H15F3N2O2S/c1-2-28(26,27)14-6-3-5-12(9-14)15-7-4-8-17-18(15)16-10-13(20(21,22)23)11-24-19(16)25-17/h3-11H,2H2,1H3,(H,24,25)
InChIKeyUKZJLEXVGLZKMG-UHFFFAOYSA-N
XLogP5.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole (CID 141177274) is 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole is CCS(=O)(=O)c1cccc(-c2cccc3[nH]c4ncc(C(F)(F)F)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The InChIKey is UKZJLEXVGLZKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-2-28(26,27)14-6-3-5-12(9-14)15-7-4-8-17-18(15)16-10-13(20(21,22)23)11-24-19(16)25-17/h3-11H,2H2,1H3,(H,24,25).
What are the key properties of 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole has a molecular weight of 404.41 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 141177274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).