1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

C22H21N7O2 — CID 90539541

IUPAC1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C22H21N7O2/c1-15-20(16-4-2-3-5-17(16)24-15)21(30)22(31)28-12-10-27(11-13-28)18-6-7-19(26-25-18)29-9-8-23-14-29/h2-9,14,24H,10-13H2,1H3
InChIKeyZUMGFLLJTGHXDC-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 90539541) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID90539541
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C22H21N7O2/c1-15-20(16-4-2-3-5-17(16)24-15)21(30)22(31)28-12-10-27(11-13-28)18-6-7-19(26-25-18)29-9-8-23-14-29/h2-9,14,24H,10-13H2,1H3
InChIKeyZUMGFLLJTGHXDC-UHFFFAOYSA-N
XLogP1.98
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethane-1,2-dione
CID 121146024
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 90539554
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 38031159
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166207818
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 90539491
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
3-[2-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 90539579

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 90539541) is 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1.
What is the InChIKey of 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is ZUMGFLLJTGHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-15-20(16-4-2-3-5-17(16)24-15)21(30)22(31)28-12-10-27(11-13-28)18-6-7-19(26-25-18)29-9-8-23-14-29/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 415.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 90539541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).