5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

C21H20N2O4 — CID 137348519

IUPAC5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C21H20N2O4/c24-18-5-1-14-11-16(3-4-17(14)18)22-7-9-23(10-8-22)21(25)15-2-6-19-20(12-15)27-13-26-19/h2-4,6,11-12H,1,5,7-10,13H2
InChIKeyJAFWBQRYWNPFPG-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.51
Rot. Bonds2

About 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one (PubChem CID 137348519) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
PubChem CID137348519
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C21H20N2O4/c24-18-5-1-14-11-16(3-4-17(14)18)22-7-9-23(10-8-22)21(25)15-2-6-19-20(12-15)27-13-26-19/h2-4,6,11-12H,1,5,7-10,13H2
InChIKeyJAFWBQRYWNPFPG-UHFFFAOYSA-N
XLogP2.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one (CID 137348519) is 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one is O=C1CCc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one?
The InChIKey is JAFWBQRYWNPFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-18-5-1-14-11-16(3-4-17(14)18)22-7-9-23(10-8-22)21(25)15-2-6-19-20(12-15)27-13-26-19/h2-4,6,11-12H,1,5,7-10,13H2.
What are the key properties of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one?
5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one has a molecular weight of 364.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 137348519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).