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

C22H20BrN3O4 — CID 506249

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C22H20BrN3O4/c1-30-17-8-7-16(23)19-18(17)15(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3
InChIKeyNLJKWZBNIWOQAT-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.11
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506249) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506249
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C22H20BrN3O4/c1-30-17-8-7-16(23)19-18(17)15(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3
InChIKeyNLJKWZBNIWOQAT-UHFFFAOYSA-N
XLogP3.11
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.11
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-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506249) is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is NLJKWZBNIWOQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-30-17-8-7-16(23)19-18(17)15(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 470.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).