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

C20H18FN3O2 — CID 7087091

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H18FN3O2/c21-14-5-7-15(8-6-14)23-9-11-24(12-10-23)20(26)19(25)17-13-22-18-4-2-1-3-16(17)18/h1-8,13,22H,9-12H2
InChIKeyREFPPQQWJGNSBN-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.84
Rot. Bonds3

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 7087091) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID7087091
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H18FN3O2/c21-14-5-7-15(8-6-14)23-9-11-24(12-10-23)20(26)19(25)17-13-22-18-4-2-1-3-16(17)18/h1-8,13,22H,9-12H2
InChIKeyREFPPQQWJGNSBN-UHFFFAOYSA-N
XLogP2.84
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 113208063
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 913234
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
(5-chloro-1H-indol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 113205820

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 7087091) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is REFPPQQWJGNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-14-5-7-15(8-6-14)23-9-11-24(12-10-23)20(26)19(25)17-13-22-18-4-2-1-3-16(17)18/h1-8,13,22H,9-12H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 351.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 7087091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).