5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole

C21H17F3N2O2S — CID 58005226

IUPAC5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(C)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C21H17F3N2O2S/c1-3-29(27,28)15-6-4-5-13(9-15)16-8-7-12(2)19-18(16)17-10-14(21(22,23)24)11-25-20(17)26-19/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyMGRRYRCAAHCQGM-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.50
Rot. Bonds3

About 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole

5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole (PubChem CID 58005226) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
PubChem CID58005226
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(C)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1
InChIInChI=1S/C21H17F3N2O2S/c1-3-29(27,28)15-6-4-5-13(9-15)16-8-7-12(2)19-18(16)17-10-14(21(22,23)24)11-25-20(17)26-19/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyMGRRYRCAAHCQGM-UHFFFAOYSA-N
XLogP5.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole 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-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole (CID 58005226) is 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole is CCS(=O)(=O)c1cccc(-c2ccc(C)c3[nH]c4ncc(C(F)(F)F)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
The InChIKey is MGRRYRCAAHCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-3-29(27,28)15-6-4-5-13(9-15)16-8-7-12(2)19-18(16)17-10-14(21(22,23)24)11-25-20(17)26-19/h4-11H,3H2,1-2H3,(H,25,26).
What are the key properties of 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole?
5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole has a molecular weight of 418.44 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-8-methyl-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58005226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).