2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole

C15H12ClFN2O2S2 — CID 113090151

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C15H12ClFN2O2S2/c16-14-3-4-15(22-14)23(20,21)19-6-5-10-11-7-9(17)1-2-12(11)18-13(10)8-19/h1-4,7,18H,5-6,8H2
InChIKeyHRTGCGNPWGWBIR-UHFFFAOYSA-N
MW370.86 g/mol
LogP3.77
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 113090151) has the molecular formula C15H12ClFN2O2S2 and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID113090151
Molecular FormulaC15H12ClFN2O2S2
Molecular Weight370.86 g/mol
Exact Mass370.00
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C15H12ClFN2O2S2/c16-14-3-4-15(22-14)23(20,21)19-6-5-10-11-7-9(17)1-2-12(11)18-13(10)8-19/h1-4,7,18H,5-6,8H2
InChIKeyHRTGCGNPWGWBIR-UHFFFAOYSA-N
XLogP3.77
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chlorothiophen-2-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3862867
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090132
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
2-(2,5-dichlorothiophen-3-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3551628
2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3854141
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110397007
6-(5-chlorothiophen-2-yl)sulfonyl-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147373
8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 113090151) is 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=S(=O)(c1ccc(Cl)s1)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HRTGCGNPWGWBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S2/c16-14-3-4-15(22-14)23(20,21)19-6-5-10-11-7-9(17)1-2-12(11)18-13(10)8-19/h1-4,7,18H,5-6,8H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 370.86 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 113090151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).