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

C20H18ClN5 — CID 155556936

IUPAC2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIInChI=1S/C20H18ClN5/c21-14-4-3-5-16(10-14)26-12-15(23-24-26)11-25-9-8-18-17-6-1-2-7-19(17)22-20(18)13-25/h1-7,10,12,22H,8-9,11,13H2
InChIKeyKJLWOPFHIVZPST-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.96
Rot. Bonds3

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

2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155556936) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155556936
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIInChI=1S/C20H18ClN5/c21-14-4-3-5-16(10-14)26-12-15(23-24-26)11-25-9-8-18-17-6-1-2-7-19(17)22-20(18)13-25/h1-7,10,12,22H,8-9,11,13H2
InChIKeyKJLWOPFHIVZPST-UHFFFAOYSA-N
XLogP3.96
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155556936) is 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KJLWOPFHIVZPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c21-14-4-3-5-16(10-14)26-12-15(23-24-26)11-25-9-8-18-17-6-1-2-7-19(17)22-20(18)13-25/h1-7,10,12,22H,8-9,11,13H2.
What are the key properties of 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 363.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155556936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).