1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

C20H18FN3O2 — CID 113208063

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H18FN3O2/c21-14-6-7-18-16(12-14)17(13-22-18)19(25)20(26)24-10-8-23(9-11-24)15-4-2-1-3-5-15/h1-7,12-13,22H,8-11H2
InChIKeyYNMSMJOHQZMPLM-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.84
Rot. Bonds3

About 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 113208063) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
PubChem CID113208063
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H18FN3O2/c21-14-6-7-18-16(12-14)17(13-22-18)19(25)20(26)24-10-8-23(9-11-24)15-4-2-1-3-5-15/h1-7,12-13,22H,8-11H2
InChIKeyYNMSMJOHQZMPLM-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-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
1-(5-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 113208080
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
(5-chloro-1H-indol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 113205820
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
CID 166251068
2-(5-fluoro-1H-indol-3-yl)-2-oxo-N-phenylacetamide
CID 113208101
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 913234
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (CID 113208063) is 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is YNMSMJOHQZMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-14-6-7-18-16(12-14)17(13-22-18)19(25)20(26)24-10-8-23(9-11-24)15-4-2-1-3-5-15/h1-7,12-13,22H,8-11H2.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-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-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 113208063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).