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

C₂₁H₂₁N₅O — CID 155532849

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

2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155532849) has the molecular formula C₂₁H₂₁N₅O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 155532849
• Molecular Formula: C₂₁H₂₁N₅O
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.17
• IUPAC Name: 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
• InChI: InChI=1S/C21H21N5O/c1-27-21-9-5-4-8-20(21)26-13-15(23-24-26)12-25-11-10-17-16-6-2-3-7-18(16)22-19(17)14-25/h2-9,13,22H,10-12,14H2,1H3
• InChIKey: ZHBPMZFZRKOKJQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155532849) is 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1.

What is the InChIKey of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ZHBPMZFZRKOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-27-21-9-5-4-8-20(21)26-13-15(23-24-26)12-25-11-10-17-16-6-2-3-7-18(16)22-19(17)14-25/h2-9,13,22H,10-12,14H2,1H3.

What are the key properties of 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 359.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155532849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155532849 — identifiers, structure, computed properties (public domain)

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