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

C21H21N5O — CID 155532849

IUPAC2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=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
InChIKeyZHBPMZFZRKOKJQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.32
Rot. Bonds4

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 Name2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155532849
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIInChI=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
InChIKeyZHBPMZFZRKOKJQ-UHFFFAOYSA-N
XLogP3.32
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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).