5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole

C24H26Cl2N6 — CID 122180574

IUPAC5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole
SMILESClc1cccc(N2CCN(CCCCc3cn(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIInChI=1S/C24H26Cl2N6/c25-21-5-3-6-23(24(21)26)31-14-12-30(13-15-31)11-2-1-4-19-17-32(29-28-19)20-7-8-22-18(16-20)9-10-27-22/h3,5-10,16-17,27H,1-2,4,11-15H2
InChIKeyMMWBGBOMWXSDFR-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.20
Rot. Bonds7

About 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole

5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole (PubChem CID 122180574) has the molecular formula C24H26Cl2N6 and a molecular weight of 469.42 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole.

Molecular Properties

Compound Name5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole
PubChem CID122180574
Molecular FormulaC24H26Cl2N6
Molecular Weight469.42 g/mol
Exact Mass468.16
IUPAC Name5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole
SMILESClc1cccc(N2CCN(CCCCc3cn(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIInChI=1S/C24H26Cl2N6/c25-21-5-3-6-23(24(21)26)31-14-12-30(13-15-31)11-2-1-4-19-17-32(29-28-19)20-7-8-22-18(16-20)9-10-27-22/h3,5-10,16-17,27H,1-2,4,11-15H2
InChIKeyMMWBGBOMWXSDFR-UHFFFAOYSA-N
XLogP5.20
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole?
The IUPAC name of 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole (CID 122180574) is 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole.
What is the SMILES notation for 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole?
The canonical SMILES for 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole is Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl.
What is the InChIKey of 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole?
The InChIKey is MMWBGBOMWXSDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6/c25-21-5-3-6-23(24(21)26)31-14-12-30(13-15-31)11-2-1-4-19-17-32(29-28-19)20-7-8-22-18(16-20)9-10-27-22/h3,5-10,16-17,27H,1-2,4,11-15H2.
What are the key properties of 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole?
5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole has a molecular weight of 469.42 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]triazol-1-yl]-1H-indole is sourced from PubChem (CID 122180574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).