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

C21H18BrN3O3 — CID 506207

IUPAC1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18BrN3O3/c22-15-5-3-4-14(12-15)20(27)24-8-10-25(11-9-24)21(28)19(26)17-13-23-18-7-2-1-6-16(17)18/h1-7,12-13,23H,8-11H2
InChIKeyZTPOIAUGOSIZGJ-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.10
Rot. Bonds3

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

1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506207) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID506207
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18BrN3O3/c22-15-5-3-4-14(12-15)20(27)24-8-10-25(11-9-24)21(28)19(26)17-13-23-18-7-2-1-6-16(17)18/h1-7,12-13,23H,8-11H2
InChIKeyZTPOIAUGOSIZGJ-UHFFFAOYSA-N
XLogP3.10
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 506207) is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is ZTPOIAUGOSIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-15-5-3-4-14(12-15)20(27)24-8-10-25(11-9-24)21(28)19(26)17-13-23-18-7-2-1-6-16(17)18/h1-7,12-13,23H,8-11H2.
What are the key properties of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 440.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).