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

C20H18BrN5 — CID 155523755

IUPAC2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESBrc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H18BrN5/c21-14-5-7-16(8-6-14)26-12-15(23-24-26)11-25-10-9-18-17-3-1-2-4-19(17)22-20(18)13-25/h1-8,12,22H,9-11,13H2
InChIKeyGRQYAAIPYMVWCZ-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.07
Rot. Bonds3

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

2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155523755) has the molecular formula C20H18BrN5 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155523755
Molecular FormulaC20H18BrN5
Molecular Weight408.30 g/mol
Exact Mass407.07
IUPAC Name2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESBrc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H18BrN5/c21-14-5-7-16(8-6-14)26-12-15(23-24-26)11-25-10-9-18-17-3-1-2-4-19(17)22-20(18)13-25/h1-8,12,22H,9-11,13H2
InChIKeyGRQYAAIPYMVWCZ-UHFFFAOYSA-N
XLogP4.07
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155523755) is 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Brc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GRQYAAIPYMVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5/c21-14-5-7-16(8-6-14)26-12-15(23-24-26)11-25-10-9-18-17-3-1-2-4-19(17)22-20(18)13-25/h1-8,12,22H,9-11,13H2.
What are the key properties of 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 408.30 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155523755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).