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

C22H27N3O — CID 54758297

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/c26-22-20(19-10-4-5-12-21(19)23-22)11-6-7-13-24-14-16-25(17-15-24)18-8-2-1-3-9-18/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,23,26)
InChIKeyLYGQIGIJXNWACG-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.71
Rot. Bonds6

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

3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one (PubChem CID 54758297) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one
PubChem CID54758297
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/c26-22-20(19-10-4-5-12-21(19)23-22)11-6-7-13-24-14-16-25(17-15-24)18-8-2-1-3-9-18/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,23,26)
InChIKeyLYGQIGIJXNWACG-UHFFFAOYSA-N
XLogP3.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.71
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-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one (CID 54758297) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one?
The InChIKey is LYGQIGIJXNWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22-20(19-10-4-5-12-21(19)23-22)11-6-7-13-24-14-16-25(17-15-24)18-8-2-1-3-9-18/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,23,26).
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one?
3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one has a molecular weight of 349.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 54758297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).