3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

C22H26ClN3O — CID 11589069

IUPAC3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O/c23-17-8-10-18(11-9-17)26-15-13-25(14-16-26)12-4-3-6-20-19-5-1-2-7-21(19)24-22(20)27/h1-2,5,7-11,20H,3-4,6,12-16H2,(H,24,27)
InChIKeyJAOXKCOCADFHNG-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.37
Rot. Bonds6

About 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (PubChem CID 11589069) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
PubChem CID11589069
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O/c23-17-8-10-18(11-9-17)26-15-13-25(14-16-26)12-4-3-6-20-19-5-1-2-7-21(19)24-22(20)27/h1-2,5,7-11,20H,3-4,6,12-16H2,(H,24,27)
InChIKeyJAOXKCOCADFHNG-UHFFFAOYSA-N
XLogP4.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (CID 11589069) is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The InChIKey is JAOXKCOCADFHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-17-8-10-18(11-9-17)26-15-13-25(14-16-26)12-4-3-6-20-19-5-1-2-7-21(19)24-22(20)27/h1-2,5,7-11,20H,3-4,6,12-16H2,(H,24,27).
What are the key properties of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one has a molecular weight of 383.92 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 11589069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).