1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione

C22H21N3O3 — CID 506229

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H21N3O3/c1-15-6-5-9-17-18(14-23-19(15)17)20(26)22(28)25-12-10-24(11-13-25)21(27)16-7-3-2-4-8-16/h2-9,14,23H,10-13H2,1H3
InChIKeyGFGMHHHSHWSIIJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.64
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506229) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506229
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H21N3O3/c1-15-6-5-9-17-18(14-23-19(15)17)20(26)22(28)25-12-10-24(11-13-25)21(27)16-7-3-2-4-8-16/h2-9,14,23H,10-13H2,1H3
InChIKeyGFGMHHHSHWSIIJ-UHFFFAOYSA-N
XLogP2.64
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.64
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-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59069157
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
CID 506325

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 506229) is 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione is Cc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is GFGMHHHSHWSIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-6-5-9-17-18(14-23-19(15)17)20(26)22(28)25-12-10-24(11-13-25)21(27)16-7-3-2-4-8-16/h2-9,14,23H,10-13H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 375.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).