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

C25H27N3O3 — CID 506420

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
SMILESCCCCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H27N3O3/c1-2-3-13-28-18-21(20-11-7-8-12-22(20)28)23(29)25(31)27-16-14-26(15-17-27)24(30)19-9-5-4-6-10-19/h4-12,18H,2-3,13-17H2,1H3
InChIKeyPLPMBVMRDCFFRY-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.61
Rot. Bonds6

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

1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione (PubChem CID 506420) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
PubChem CID506420
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
SMILESCCCCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H27N3O3/c1-2-3-13-28-18-21(20-11-7-8-12-22(20)28)23(29)25(31)27-16-14-26(15-17-27)24(30)19-9-5-4-6-10-19/h4-12,18H,2-3,13-17H2,1H3
InChIKeyPLPMBVMRDCFFRY-UHFFFAOYSA-N
XLogP3.61
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
1-(1-benzoylindol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 506456
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
N,N-diethyl-2-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]indol-1-yl]acetamide
CID 18562277
ethyl 4-[2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 41429456
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432430
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione (CID 506420) is 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione is CCCCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione?
The InChIKey is PLPMBVMRDCFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-3-13-28-18-21(20-11-7-8-12-22(20)28)23(29)25(31)27-16-14-26(15-17-27)24(30)19-9-5-4-6-10-19/h4-12,18H,2-3,13-17H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione has a molecular weight of 417.51 g/mol, XLogP of 3.61, 6 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-butylindol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).