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

C20H18FN5 — CID 155537117

IUPAC2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H18FN5/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
InChIKeyLPGQACYIVDTMHE-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.45
Rot. Bonds3

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

2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155537117) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155537117
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H18FN5/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
InChIKeyLPGQACYIVDTMHE-UHFFFAOYSA-N
XLogP3.45
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.45
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-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155537117) is 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LPGQACYIVDTMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5/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-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 347.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155537117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).