2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one

C25H29FN2O2 — CID 10024430

IUPAC2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one
SMILESO=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-22-9-7-19(8-10-22)24(29)6-3-12-27-14-16-28(17-15-27)13-11-21-18-20-4-1-2-5-23(20)25(21)30/h1-2,4-5,7-10,21H,3,6,11-18H2
InChIKeyZOXIJGNVMSVOEF-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.85
Rot. Bonds8

About 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one

2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one (PubChem CID 10024430) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one
PubChem CID10024430
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one
SMILESO=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O2/c26-22-9-7-19(8-10-22)24(29)6-3-12-27-14-16-28(17-15-27)13-11-21-18-20-4-1-2-5-23(20)25(21)30/h1-2,4-5,7-10,21H,3,6,11-18H2
InChIKeyZOXIJGNVMSVOEF-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one (CID 10024430) is 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one is O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The InChIKey is ZOXIJGNVMSVOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-22-9-7-19(8-10-22)24(29)6-3-12-27-14-16-28(17-15-27)13-11-21-18-20-4-1-2-5-23(20)25(21)30/h1-2,4-5,7-10,21H,3,6,11-18H2.
What are the key properties of 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one?
2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one has a molecular weight of 408.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).