3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

C23H28ClN3O2 — CID 11560655

IUPAC3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCCC2C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C23H28ClN3O2/c1-29-22-10-9-17(24)16-21(22)27-14-12-26(13-15-27)11-5-4-7-19-18-6-2-3-8-20(18)25-23(19)28/h2-3,6,8-10,16,19H,4-5,7,11-15H2,1H3,(H,25,28)
InChIKeyVPHQTVYHZFPMMW-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (PubChem CID 11560655) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
PubChem CID11560655
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCCC2C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C23H28ClN3O2/c1-29-22-10-9-17(24)16-21(22)27-14-12-26(13-15-27)11-5-4-7-19-18-6-2-3-8-20(18)25-23(19)28/h2-3,6,8-10,16,19H,4-5,7,11-15H2,1H3,(H,25,28)
InChIKeyVPHQTVYHZFPMMW-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (CID 11560655) is 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is COc1ccc(Cl)cc1N1CCN(CCCCC2C(=O)Nc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The InChIKey is VPHQTVYHZFPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-29-22-10-9-17(24)16-21(22)27-14-12-26(13-15-27)11-5-4-7-19-18-6-2-3-8-20(18)25-23(19)28/h2-3,6,8-10,16,19H,4-5,7,11-15H2,1H3,(H,25,28).
What are the key properties of 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one has a molecular weight of 413.95 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 11560655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).