1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione

C22H21N3O3 — CID 506415

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione
SMILESCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-23-15-18(17-9-5-6-10-19(17)23)20(26)22(28)25-13-11-24(12-14-25)21(27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyBQMOORMQCXINHT-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione (PubChem CID 506415) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione
PubChem CID506415
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione
SMILESCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-23-15-18(17-9-5-6-10-19(17)23)20(26)22(28)25-13-11-24(12-14-25)21(27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyBQMOORMQCXINHT-UHFFFAOYSA-N
XLogP2.35
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione (CID 506415) is 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione is Cn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione?
The InChIKey is BQMOORMQCXINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-23-15-18(17-9-5-6-10-19(17)23)20(26)22(28)25-13-11-24(12-14-25)21(27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione has a molecular weight of 375.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).