2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H17Cl2N5 — CID 155528800

IUPAC2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIInChI=1S/C20H17Cl2N5/c21-13-5-6-17(22)20(9-13)27-11-14(24-25-27)10-26-8-7-16-15-3-1-2-4-18(15)23-19(16)12-26/h1-6,9,11,23H,7-8,10,12H2
InChIKeyLGFWKNIHLXALSA-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.61
Rot. Bonds3

About 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155528800) has the molecular formula C20H17Cl2N5 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155528800
Molecular FormulaC20H17Cl2N5
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIInChI=1S/C20H17Cl2N5/c21-13-5-6-17(22)20(9-13)27-11-14(24-25-27)10-26-8-7-16-15-3-1-2-4-18(15)23-19(16)12-26/h1-6,9,11,23H,7-8,10,12H2
InChIKeyLGFWKNIHLXALSA-UHFFFAOYSA-N
XLogP4.61
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.61
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

3-chloro-9H-pyrido[3,4-b]indole
CID 6198020
5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole
CID 164619533
5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole
CID 122180574
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-indole
CID 511482
N-[3-chloro-5-(1H-indol-4-yl)phenyl]pyridin-3-amine
CID 15602885
5-chloro-3-[6-(5-chloro-1H-indol-3-yl)pyridazin-3-yl]-1H-indole
CID 134399462
5-chloro-3-[5-(5-chloro-1H-indol-3-yl)pyrazin-2-yl]-1H-indole
CID 134816916
2-[[1-(2-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141756420
2-[[1-(3-Fluorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141756421
2-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141756424
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-chloro-1-(3-indolylmethyl)-
CID 3045965
6-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole
CID 164616495

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155528800) is 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1ccc(Cl)c(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1.
What is the InChIKey of 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LGFWKNIHLXALSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5/c21-13-5-6-17(22)20(9-13)27-11-14(24-25-27)10-26-8-7-16-15-3-1-2-4-18(15)23-19(16)12-26/h1-6,9,11,23H,7-8,10,12H2.
What are the key properties of 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 398.30 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155528800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).