1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

C21H21N3O2 — CID 4916613

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/c1-15-19(17-9-5-6-10-18(17)22-15)20(25)21(26)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3
InChIKeyXXIQKYYAQIRBHJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.01
Rot. Bonds3

About 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 4916613) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
PubChem CID4916613
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/c1-15-19(17-9-5-6-10-18(17)22-15)20(25)21(26)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3
InChIKeyXXIQKYYAQIRBHJ-UHFFFAOYSA-N
XLogP3.01
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.01
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-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 38031159
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
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
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
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
(3-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 113204223
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117507

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (CID 4916613) is 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is XXIQKYYAQIRBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-19(17-9-5-6-10-18(17)22-15)20(25)21(26)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 347.42 g/mol, XLogP of 3.01, 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-phenylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 4916613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).