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

C23H23N3O5 — CID 506234

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H23N3O5/c1-30-17-8-9-18(31-2)20-19(17)16(14-24-20)21(27)23(29)26-12-10-25(11-13-26)22(28)15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3
InChIKeyBLZAFNQIOBRKRV-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.35
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506234) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506234
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H23N3O5/c1-30-17-8-9-18(31-2)20-19(17)16(14-24-20)21(27)23(29)26-12-10-25(11-13-26)22(28)15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3
InChIKeyBLZAFNQIOBRKRV-UHFFFAOYSA-N
XLogP2.35
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506234) is 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is BLZAFNQIOBRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-30-17-8-9-18(31-2)20-19(17)16(14-24-20)21(27)23(29)26-12-10-25(11-13-26)22(28)15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 421.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).