1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione

C27H23FN4O3 — CID 506438

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(Cc2ccccn2)c2cccc(F)c12
InChIInChI=1S/C27H23FN4O3/c28-22-10-6-11-23-24(22)21(18-32(23)17-20-9-4-5-12-29-20)25(33)27(35)31-15-13-30(14-16-31)26(34)19-7-2-1-3-8-19/h1-12,18H,13-17H2
InChIKeyRHPLPAWRUWYQCD-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione (PubChem CID 506438) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
PubChem CID506438
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(Cc2ccccn2)c2cccc(F)c12
InChIInChI=1S/C27H23FN4O3/c28-22-10-6-11-23-24(22)21(18-32(23)17-20-9-4-5-12-29-20)25(33)27(35)31-15-13-30(14-16-31)26(34)19-7-2-1-3-8-19/h1-12,18H,13-17H2
InChIKeyRHPLPAWRUWYQCD-UHFFFAOYSA-N
XLogP3.39
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
CID 506469
2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid
CID 91071550
5-amino-4-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carboxylic acid
CID 82212882
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
1-(1-benzoylindol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 506456
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
1-(4-benzoylpiperazin-1-yl)-2-[4-ethoxy-1-(hydroxymethyl)-7-methoxypyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 163572006
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
CID 147049692
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione (CID 506438) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(Cc2ccccn2)c2cccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione?
The InChIKey is RHPLPAWRUWYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-22-10-6-11-23-24(22)21(18-32(23)17-20-9-4-5-12-29-20)25(33)27(35)31-15-13-30(14-16-31)26(34)19-7-2-1-3-8-19/h1-12,18H,13-17H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione has a molecular weight of 470.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 506438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).