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

C22H23N3O2 — CID 113207628

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C22H23N3O2/c1-15-6-5-9-20(16(15)2)24-10-12-25(13-11-24)22(27)21(26)18-14-23-19-8-4-3-7-17(18)19/h3-9,14,23H,10-13H2,1-2H3
InChIKeyLGPQAHVPTRURJP-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.32
Rot. Bonds3

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 113207628) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID113207628
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCc1cccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C22H23N3O2/c1-15-6-5-9-20(16(15)2)24-10-12-25(13-11-24)22(27)21(26)18-14-23-19-8-4-3-7-17(18)19/h3-9,14,23H,10-13H2,1-2H3
InChIKeyLGPQAHVPTRURJP-UHFFFAOYSA-N
XLogP3.32
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.32
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

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108532064
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
(6-chloro-1H-indol-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 113206391
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002291
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 53123920

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 113207628) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is Cc1cccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is LGPQAHVPTRURJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-6-5-9-20(16(15)2)24-10-12-25(13-11-24)22(27)21(26)18-14-23-19-8-4-3-7-17(18)19/h3-9,14,23H,10-13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 361.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 113207628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).