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

C21H20FN3O3 — CID 113208075

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H20FN3O3/c1-28-19-5-3-2-4-18(19)24-8-10-25(11-9-24)21(27)20(26)16-13-23-17-7-6-14(22)12-15(16)17/h2-7,12-13,23H,8-11H2,1H3
InChIKeyAEJYMYANHXCVGZ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.85
Rot. Bonds4

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

1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 113208075) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID113208075
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H20FN3O3/c1-28-19-5-3-2-4-18(19)24-8-10-25(11-9-24)21(27)20(26)16-13-23-17-7-6-14(22)12-15(16)17/h2-7,12-13,23H,8-11H2,1H3
InChIKeyAEJYMYANHXCVGZ-UHFFFAOYSA-N
XLogP2.85
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
2-(5-fluoro-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113209925
[1-(5-fluoro-1H-indol-3-yl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113210609
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-4-one
CID 15675285
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166207818
1-(5-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 113208080
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
N-[2-(1H-indol-3-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108530712
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (CID 113208075) is 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is COc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is AEJYMYANHXCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-19-5-3-2-4-18(19)24-8-10-25(11-9-24)21(27)20(26)16-13-23-17-7-6-14(22)12-15(16)17/h2-7,12-13,23H,8-11H2,1H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 381.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 113208075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).