1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one

C23H24ClN3O3 — CID 17138660

IUPAC1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCC=CCO2
InChIInChI=1S/C23H24ClN3O3/c24-18-6-5-7-19(16-18)26-12-10-25(11-13-26)17-27-21-9-2-1-8-20(21)23(22(27)28)29-14-3-4-15-30-23/h1-9,16H,10-15,17H2
InChIKeyZPLINVLUSLFSDM-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.22
Rot. Bonds3

About 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one

1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one (PubChem CID 17138660) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one
PubChem CID17138660
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCC=CCO2
InChIInChI=1S/C23H24ClN3O3/c24-18-6-5-7-19(16-18)26-12-10-25(11-13-26)17-27-21-9-2-1-8-20(21)23(22(27)28)29-14-3-4-15-30-23/h1-9,16H,10-15,17H2
InChIKeyZPLINVLUSLFSDM-UHFFFAOYSA-N
XLogP3.22
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3534895
(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1285524
(2R,5R)-1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-dibenzofuran-3-yl-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 98228410
(2S,5S)-1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-dibenzofuran-3-yl-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 98228413
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450
5-ethyl-5-methyl-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 5036312
(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 7119312
(2S,4S)-4-[(4-chlorophenoxy)methyl]-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1273808
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 3021275
(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 51629115
1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 92695816
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one (CID 17138660) is 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one is O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCC=CCO2.
What is the InChIKey of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one?
The InChIKey is ZPLINVLUSLFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-18-6-5-7-19(16-18)26-12-10-25(11-13-26)17-27-21-9-2-1-8-20(21)23(22(27)28)29-14-3-4-15-30-23/h1-9,16H,10-15,17H2.
What are the key properties of 1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one?
1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one has a molecular weight of 425.92 g/mol, XLogP of 3.22, 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[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one is sourced from PubChem (CID 17138660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).