1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C22H24ClN3O3 — CID 3239182

IUPAC1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCCCO2
InChIInChI=1S/C22H24ClN3O3/c23-17-5-3-6-18(15-17)25-11-9-24(10-12-25)16-26-20-8-2-1-7-19(20)22(21(26)27)28-13-4-14-29-22/h1-3,5-8,15H,4,9-14,16H2
InChIKeyMVWWNYAVENXTNJ-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.06
Rot. Bonds3

About 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 3239182) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID3239182
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCCCO2
InChIInChI=1S/C22H24ClN3O3/c23-17-5-3-6-18(15-17)25-11-9-24(10-12-25)16-26-20-8-2-1-7-19(20)22(21(26)27)28-13-4-14-29-22/h1-3,5-8,15H,4,9-14,16H2
InChIKeyMVWWNYAVENXTNJ-UHFFFAOYSA-N
XLogP3.06
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 3239182) is 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCCCO2.
What is the InChIKey of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is MVWWNYAVENXTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-17-5-3-6-18(15-17)25-11-9-24(10-12-25)16-26-20-8-2-1-7-19(20)22(21(26)27)28-13-4-14-29-22/h1-3,5-8,15H,4,9-14,16H2.
What are the key properties of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 413.91 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 3239182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).