6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole

C21H24Cl2N4O — CID 56597091

IUPAC6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole
SMILESClc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIInChI=1S/C21H24Cl2N4O/c22-18-4-3-5-20(21(18)23)27-11-9-26(10-12-27)8-1-2-13-28-17-7-6-16-15-24-25-19(16)14-17/h3-7,14-15H,1-2,8-13H2,(H,24,25)
InChIKeyIKOXHMZXTCWMQE-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.85
Rot. Bonds7

About 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole (PubChem CID 56597091) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole.

Molecular Properties

Compound Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole
PubChem CID56597091
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole
SMILESClc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIInChI=1S/C21H24Cl2N4O/c22-18-4-3-5-20(21(18)23)27-11-9-26(10-12-27)8-1-2-13-28-17-7-6-16-15-24-25-19(16)14-17/h3-7,14-15H,1-2,8-13H2,(H,24,25)
InChIKeyIKOXHMZXTCWMQE-UHFFFAOYSA-N
XLogP4.85
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole?
The IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole (CID 56597091) is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole.
What is the SMILES notation for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole?
The canonical SMILES for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole is Clc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl.
What is the InChIKey of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole?
The InChIKey is IKOXHMZXTCWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c22-18-4-3-5-20(21(18)23)27-11-9-26(10-12-27)8-1-2-13-28-17-7-6-16-15-24-25-19(16)14-17/h3-7,14-15H,1-2,8-13H2,(H,24,25).
What are the key properties of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole?
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole has a molecular weight of 419.36 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-indazole is sourced from PubChem (CID 56597091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).