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

C23H26FN3O3 — CID 3238567

IUPAC1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3
InChIKeyLBQXLIVUYMIKEB-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.93
Rot. Bonds3

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

1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 3238567) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID3238567
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12
InChIInChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3
InChIKeyLBQXLIVUYMIKEB-UHFFFAOYSA-N
XLogP2.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 3238567) is 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12.
What is the InChIKey of 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LBQXLIVUYMIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-17-10-15-29-23(30-17)18-6-2-4-8-20(18)27(22(23)28)16-25-11-13-26(14-12-25)21-9-5-3-7-19(21)24/h2-9,17H,10-16H2,1H3.
What are the key properties of 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 411.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 3238567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).