1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone

C25H28N4O4 — CID 67090706

IUPAC1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H28N4O4/c1-32-16-17-33-18-24(30)28-12-14-29(15-13-28)25(31)20-9-6-19(7-10-20)8-11-23-21-4-2-3-5-22(21)26-27-23/h2-11H,12-18H2,1H3,(H,26,27)
InChIKeyKICCLBFXIBBKGK-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.68
Rot. Bonds8

About 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone

1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 67090706) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID67090706
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H28N4O4/c1-32-16-17-33-18-24(30)28-12-14-29(15-13-28)25(31)20-9-6-19(7-10-20)8-11-23-21-4-2-3-5-22(21)26-27-23/h2-11H,12-18H2,1H3,(H,26,27)
InChIKeyKICCLBFXIBBKGK-UHFFFAOYSA-N
XLogP2.68
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.68
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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Related Compounds

2-hydroxy-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]ethanone
CID 67089995
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
CID 67090021
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 67090112
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
CID 67089983
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
4-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)benzamide
CID 67090200
N,N-diethyl-1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidine-4-carboxamide
CID 67090044
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
3-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidin-4-yl]-1,1-dimethylurea
CID 67090064

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone (CID 67090706) is 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is KICCLBFXIBBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-32-16-17-33-18-24(30)28-12-14-29(15-13-28)25(31)20-9-6-19(7-10-20)8-11-23-21-4-2-3-5-22(21)26-27-23/h2-11H,12-18H2,1H3,(H,26,27).
What are the key properties of 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 448.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 67090706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).