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

C22H23N3O2 — CID 166210029

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O2/c1-15-7-9-17(10-8-15)24-11-13-25(14-12-24)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3
InChIKeySAFIIGYXUDGQLQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.32
Rot. Bonds3

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

1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 166210029) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID166210029
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O2/c1-15-7-9-17(10-8-15)24-11-13-25(14-12-24)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3
InChIKeySAFIIGYXUDGQLQ-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
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-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166207818
1-(2-methyl-1H-indol-3-yl)-2-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethane-1,2-dione
CID 121146024
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120
1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 90539541
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117507
2-(2-methyl-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-oxoacetamide
CID 39041089
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
CID 23669413

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione (CID 166210029) is 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione is Cc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is SAFIIGYXUDGQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-7-9-17(10-8-15)24-11-13-25(14-12-24)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione?
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-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-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 166210029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).