8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H23FN2O2S — CID 113089519

IUPAC8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(F)cc1)CC3
InChIInChI=1S/C21H23FN2O2S/c1-21(2,3)14-4-9-19-17(12-14)18-13-24(11-10-20(18)23-19)27(25,26)16-7-5-15(22)6-8-16/h4-9,12,23H,10-11,13H2,1-3H3
InChIKeyRRXIUOPVWZNBCK-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.35
Rot. Bonds2

About 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089519) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089519
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(F)cc1)CC3
InChIInChI=1S/C21H23FN2O2S/c1-21(2,3)14-4-9-19-17(12-14)18-13-24(11-10-20(18)23-19)27(25,26)16-7-5-15(22)6-8-16/h4-9,12,23H,10-11,13H2,1-3H3
InChIKeyRRXIUOPVWZNBCK-UHFFFAOYSA-N
XLogP4.35
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089514
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3854141
8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 131894017
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090132
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089454
5-[(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089764

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089519) is 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CC(C)(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(F)cc1)CC3.
What is the InChIKey of 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is RRXIUOPVWZNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-21(2,3)14-4-9-19-17(12-14)18-13-24(11-10-20(18)23-19)27(25,26)16-7-5-15(22)6-8-16/h4-9,12,23H,10-11,13H2,1-3H3.
What are the key properties of 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 386.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).