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

C21H20N8O2 — CID 121146024

IUPAC1-(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
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1
InChIInChI=1S/C21H20N8O2/c1-14-19(15-4-2-3-5-16(15)24-14)20(30)21(31)28-10-8-27(9-11-28)17-6-7-18(26-25-17)29-13-22-12-23-29/h2-7,12-13,24H,8-11H2,1H3
InChIKeyPMMGKXHOHRUXOQ-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.38
Rot. Bonds4

About 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

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 (PubChem CID 121146024) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID121146024
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name1-(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
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1
InChIInChI=1S/C21H20N8O2/c1-14-19(15-4-2-3-5-16(15)24-14)20(30)21(31)28-10-8-27(9-11-28)17-6-7-18(26-25-17)29-13-22-12-23-29/h2-7,12-13,24H,8-11H2,1H3
InChIKeyPMMGKXHOHRUXOQ-UHFFFAOYSA-N
XLogP1.38
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 90539541
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
phenyl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145824
2-(2-methylphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121145945
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
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601612
2-phenyl-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121145863
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
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1.
What is the InChIKey of 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?
The InChIKey is PMMGKXHOHRUXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-14-19(15-4-2-3-5-16(15)24-14)20(30)21(31)28-10-8-27(9-11-28)17-6-7-18(26-25-17)29-13-22-12-23-29/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 416.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121146024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).