2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C18H15F3N2O2S — CID 24602976

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-5-7-13(8-6-12)26(24,25)23-10-9-17-15(11-23)14-3-1-2-4-16(14)22-17/h1-8,22H,9-11H2
InChIKeyYICFQFJDKNWSQK-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.93
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 24602976) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID24602976
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-5-7-13(8-6-12)26(24,25)23-10-9-17-15(11-23)14-3-1-2-4-16(14)22-17/h1-8,22H,9-11H2
InChIKeyYICFQFJDKNWSQK-UHFFFAOYSA-N
XLogP3.93
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.93
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

2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 24590338
2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 61355681
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
CID 133118876
4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
CID 24590337
2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3725718
2-oxo-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxamide
CID 66780126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 24602976) is 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is YICFQFJDKNWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c19-18(20,21)12-5-7-13(8-6-12)26(24,25)23-10-9-17-15(11-23)14-3-1-2-4-16(14)22-17/h1-8,22H,9-11H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 380.39 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 24602976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).