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

C22H20FN3O3 — CID 506204

IUPAC1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1F
InChIInChI=1S/C22H20FN3O3/c1-14-6-7-15(12-18(14)23)21(28)25-8-10-26(11-9-25)22(29)20(27)17-13-24-19-5-3-2-4-16(17)19/h2-7,12-13,24H,8-11H2,1H3
InChIKeyRDSLDXALZROSTN-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.78
Rot. Bonds3

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

1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506204) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID506204
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1F
InChIInChI=1S/C22H20FN3O3/c1-14-6-7-15(12-18(14)23)21(28)25-8-10-26(11-9-25)22(29)20(27)17-13-24-19-5-3-2-4-16(17)19/h2-7,12-13,24H,8-11H2,1H3
InChIKeyRDSLDXALZROSTN-UHFFFAOYSA-N
XLogP2.78
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.78
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-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 506204) is 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is Cc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is RDSLDXALZROSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14-6-7-15(12-18(14)23)21(28)25-8-10-26(11-9-25)22(29)20(27)17-13-24-19-5-3-2-4-16(17)19/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 393.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).