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

C23H24N4O3 — CID 45486586

IUPAC1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCN(C)c1ccccc1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H24N4O3/c1-25(2)20-10-6-4-8-17(20)22(29)26-11-13-27(14-12-26)23(30)21(28)18-15-24-19-9-5-3-7-16(18)19/h3-10,15,24H,11-14H2,1-2H3
InChIKeyLQJIWMRUCOMLPZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.40
Rot. Bonds4

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

1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 45486586) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID45486586
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCN(C)c1ccccc1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H24N4O3/c1-25(2)20-10-6-4-8-17(20)22(29)26-11-13-27(14-12-26)23(30)21(28)18-15-24-19-9-5-3-7-16(18)19/h3-10,15,24H,11-14H2,1-2H3
InChIKeyLQJIWMRUCOMLPZ-UHFFFAOYSA-N
XLogP2.40
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 45486586) is 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is CN(C)c1ccccc1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is LQJIWMRUCOMLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-25(2)20-10-6-4-8-17(20)22(29)26-11-13-27(14-12-26)23(30)21(28)18-15-24-19-9-5-3-7-16(18)19/h3-10,15,24H,11-14H2,1-2H3.
What are the key properties of 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 404.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 45486586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).