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

C21H17ClFN3O3 — CID 506199

IUPAC1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2F)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H17ClFN3O3/c22-16-6-3-5-14(18(16)23)20(28)25-8-10-26(11-9-25)21(29)19(27)15-12-24-17-7-2-1-4-13(15)17/h1-7,12,24H,8-11H2
InChIKeyJAZWEWLTIBCGHI-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.13
Rot. Bonds3

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

1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506199) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID506199
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2F)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H17ClFN3O3/c22-16-6-3-5-14(18(16)23)20(28)25-8-10-26(11-9-25)21(29)19(27)15-12-24-17-7-2-1-4-13(15)17/h1-7,12,24H,8-11H2
InChIKeyJAZWEWLTIBCGHI-UHFFFAOYSA-N
XLogP3.13
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.13
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-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 506199) is 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2F)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is JAZWEWLTIBCGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c22-16-6-3-5-14(18(16)23)20(28)25-8-10-26(11-9-25)21(29)19(27)15-12-24-17-7-2-1-4-13(15)17/h1-7,12,24H,8-11H2.
What are the key properties of 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 413.84 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).