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

C18H15F3N2O2S — CID 24602975

IUPAC2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-3-5-13(10-12)26(24,25)23-9-8-17-15(11-23)14-6-1-2-7-16(14)22-17/h1-7,10,22H,8-9,11H2
InChIKeyMIJIVNDGFMEALW-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.93
Rot. Bonds2

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

2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 24602975) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID24602975
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-3-5-13(10-12)26(24,25)23-9-8-17-15(11-23)14-6-1-2-7-16(14)22-17/h1-7,10,22H,8-9,11H2
InChIKeyMIJIVNDGFMEALW-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 24602975) is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is MIJIVNDGFMEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-3-5-13(10-12)26(24,25)23-9-8-17-15(11-23)14-6-1-2-7-16(14)22-17/h1-7,10,22H,8-9,11H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-[3-(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-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 24602975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).