3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol

C20H15F3N2S — CID 67475895

IUPAC3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
SMILESCc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(-c4cccc(S)c4)c3c2c1
InChIInChI=1S/C20H15F3N2S/c1-10-6-15-17-14(12-4-3-5-13(26)7-12)8-16(20(21,22)23)11(2)18(17)25-19(15)24-9-10/h3-9,26H,1-2H3,(H,24,25)
InChIKeyDRSBAOBSVSOXSR-UHFFFAOYSA-N
MW372.42 g/mol
LogP6.31
Rot. Bonds1

About 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol

3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol (PubChem CID 67475895) has the molecular formula C20H15F3N2S and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol.

Molecular Properties

Compound Name3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
PubChem CID67475895
Molecular FormulaC20H15F3N2S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
SMILESCc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(-c4cccc(S)c4)c3c2c1
InChIInChI=1S/C20H15F3N2S/c1-10-6-15-17-14(12-4-3-5-13(26)7-12)8-16(20(21,22)23)11(2)18(17)25-19(15)24-9-10/h3-9,26H,1-2H3,(H,24,25)
InChIKeyDRSBAOBSVSOXSR-UHFFFAOYSA-N
XLogP6.31
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol 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 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The IUPAC name of 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol (CID 67475895) is 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol.
What is the SMILES notation for 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The canonical SMILES for 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol is Cc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(-c4cccc(S)c4)c3c2c1.
What is the InChIKey of 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The InChIKey is DRSBAOBSVSOXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2S/c1-10-6-15-17-14(12-4-3-5-13(26)7-12)8-16(20(21,22)23)11(2)18(17)25-19(15)24-9-10/h3-9,26H,1-2H3,(H,24,25).
What are the key properties of 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol has a molecular weight of 372.42 g/mol, XLogP of 6.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indol-5-yl]benzenethiol is sourced from PubChem (CID 67475895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).