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

C20H18ClN5 — CID 141756424

IUPAC2-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC1CN(CC2=C1C3=CC=CC=C3N2)CC4=CN(N=N4)C5=CC=C(C=C5)Cl
InChIInChI=1S/C20H18ClN5/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
InChIKeyPCRZAERIRCDHEK-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.50
Rot. Bonds3

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

2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141756424) has the molecular formula C20H18ClN5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141756424
Molecular FormulaC20H18ClN5
Molecular Weight363.80 g/mol
Exact Mass363.13
IUPAC Name2-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC1CN(CC2=C1C3=CC=CC=C3N2)CC4=CN(N=N4)C5=CC=C(C=C5)Cl
InChIInChI=1S/C20H18ClN5/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
InChIKeyPCRZAERIRCDHEK-UHFFFAOYSA-N
XLogP3.50
TPSA49.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity483

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-9H-pyrido[3,4-b]indole
CID 6198020
(2R)-4-{6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}-1-(1H-indol-3-yl)butan-2-amine
CID 10237709
3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
CID 44413409
Nostocarboline
CID 5326150
1-Fluoro-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 365933
4-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-1H-indole
CID 2729517
2-methyl-3-(pyridin-2-yl(pyrrolidin-1-yl)methyl)-1H-indole
CID 4524982
7-Chloro-1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole
CID 829981
3-(6-chloropyridazin-3-yl)-1H-indole
CID 2763611
6,8-Dichloro-9h-pyrido[3,4-b]indole
CID 11075446
6-chloro-9H-pyrido[3,4-b]indole
CID 11287153
Nostocarboline hydroiodide
CID 11515734

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141756424) is 2-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C1CN(CC2=C1C3=CC=CC=C3N2)CC4=CN(N=N4)C5=CC=C(C=C5)Cl.
What is the InChIKey of 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PCRZAERIRCDHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/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-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 363.80 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141756424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).