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

C25H27N3O4 — CID 44573477

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCCCCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H27N3O4/c1-2-3-16-32-21-11-7-10-19-20(17-26-22(19)21)23(29)25(31)28-14-12-27(13-15-28)24(30)18-8-5-4-6-9-18/h4-11,17,26H,2-3,12-16H2,1H3
InChIKeyQNAOAJICNOEZDU-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.51
Rot. Bonds7

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

1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 44573477) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID44573477
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCCCCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H27N3O4/c1-2-3-16-32-21-11-7-10-19-20(17-26-22(19)21)23(29)25(31)28-14-12-27(13-15-28)24(30)18-8-5-4-6-9-18/h4-11,17,26H,2-3,12-16H2,1H3
InChIKeyQNAOAJICNOEZDU-UHFFFAOYSA-N
XLogP3.51
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione (CID 44573477) is 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione is CCCCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is QNAOAJICNOEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-3-16-32-21-11-7-10-19-20(17-26-22(19)21)23(29)25(31)28-14-12-27(13-15-28)24(30)18-8-5-4-6-9-18/h4-11,17,26H,2-3,12-16H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 433.51 g/mol, XLogP of 3.51, 7 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-butoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 44573477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).