2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H18F3N5 — CID 155517206

IUPAC2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFC(F)(F)c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=1S/C21H18F3N5/c22-21(23,24)17-6-2-4-8-20(17)29-12-14(26-27-29)11-28-10-9-16-15-5-1-3-7-18(15)25-19(16)13-28/h1-8,12,25H,9-11,13H2
InChIKeyZGZNQOJTSRXRQP-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.33
Rot. Bonds3

About 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155517206) has the molecular formula C21H18F3N5 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155517206
Molecular FormulaC21H18F3N5
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFC(F)(F)c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=1S/C21H18F3N5/c22-21(23,24)17-6-2-4-8-20(17)29-12-14(26-27-29)11-28-10-9-16-15-5-1-3-7-18(15)25-19(16)13-28/h1-8,12,25H,9-11,13H2
InChIKeyZGZNQOJTSRXRQP-UHFFFAOYSA-N
XLogP4.33
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155517206) is 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is FC(F)(F)c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1.
What is the InChIKey of 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZGZNQOJTSRXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5/c22-21(23,24)17-6-2-4-8-20(17)29-12-14(26-27-29)11-28-10-9-16-15-5-1-3-7-18(15)25-19(16)13-28/h1-8,12,25H,9-11,13H2.
What are the key properties of 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 397.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155517206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).