1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

C22H19Cl2N3O3 — CID 38031159

IUPAC1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H19Cl2N3O3/c1-13-19(17-4-2-3-5-18(17)25-13)20(28)22(30)27-8-6-26(7-9-27)21(29)14-10-15(23)12-16(24)11-14/h2-5,10-12,25H,6-9H2,1H3
InChIKeyHHYKLWNDYFEUNI-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.95
Rot. Bonds3

About 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 38031159) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID38031159
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H19Cl2N3O3/c1-13-19(17-4-2-3-5-18(17)25-13)20(28)22(30)27-8-6-26(7-9-27)21(29)14-10-15(23)12-16(24)11-14/h2-5,10-12,25H,6-9H2,1H3
InChIKeyHHYKLWNDYFEUNI-UHFFFAOYSA-N
XLogP3.95
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

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
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117507
[4-(2-methyl-1H-indole-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802927
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166207818
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
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-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 38031159) is 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is HHYKLWNDYFEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-13-19(17-4-2-3-5-18(17)25-13)20(28)22(30)27-8-6-26(7-9-27)21(29)14-10-15(23)12-16(24)11-14/h2-5,10-12,25H,6-9H2,1H3.
What are the key properties of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 444.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 38031159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).