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

C22H22FN3O3 — CID 166207818

IUPAC1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C22H22FN3O3/c1-14-20(16-5-3-4-6-17(16)24-14)21(27)22(28)26-11-9-25(10-12-26)18-8-7-15(23)13-19(18)29-2/h3-8,13,24H,9-12H2,1-2H3
InChIKeyMKBSNNINXDKBBX-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.16
Rot. Bonds4

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

1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 166207818) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID166207818
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C22H22FN3O3/c1-14-20(16-5-3-4-6-17(16)24-14)21(27)22(28)26-11-9-25(10-12-26)18-8-7-15(23)13-19(18)29-2/h3-8,13,24H,9-12H2,1-2H3
InChIKeyMKBSNNINXDKBBX-UHFFFAOYSA-N
XLogP3.16
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.16
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-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(2-methyl-1H-indol-3-yl)cyclopropyl]methanone
CID 113211732
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 38031159
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538787
2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231689
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 166207818) is 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is COc1cc(F)ccc1N1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is MKBSNNINXDKBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-20(16-5-3-4-6-17(16)24-14)21(27)22(28)26-11-9-25(10-12-26)18-8-7-15(23)13-19(18)29-2/h3-8,13,24H,9-12H2,1-2H3.
What are the key properties of 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 395.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 166207818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).