1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione

C25H26FN3O3 — CID 45485470

IUPAC1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESCC(C)(C)C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C25H26FN3O3/c1-25(2,3)20-15-28(23(31)16-8-5-4-6-9-16)12-13-29(20)24(32)22(30)17-14-27-19-11-7-10-18(26)21(17)19/h4-11,14,20,27H,12-13,15H2,1-3H3
InChIKeyOBEHZHAPFOBKFJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 45485470) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
PubChem CID45485470
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
SMILESCC(C)(C)C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C25H26FN3O3/c1-25(2,3)20-15-28(23(31)16-8-5-4-6-9-16)12-13-29(20)24(32)22(30)17-14-27-19-11-7-10-18(26)21(17)19/h4-11,14,20,27H,12-13,15H2,1-3H3
InChIKeyOBEHZHAPFOBKFJ-UHFFFAOYSA-N
XLogP3.89
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59058926
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione (CID 45485470) is 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is CC(C)(C)C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is OBEHZHAPFOBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-25(2,3)20-15-28(23(31)16-8-5-4-6-9-16)12-13-29(20)24(32)22(30)17-14-27-19-11-7-10-18(26)21(17)19/h4-11,14,20,27H,12-13,15H2,1-3H3.
What are the key properties of 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 435.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 45485470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).