3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one

C24H30ClN3O — CID 24854273

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H30ClN3O/c1-2-24(21-10-3-4-11-22(21)26-23(24)29)12-5-6-13-27-14-16-28(17-15-27)20-9-7-8-19(25)18-20/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,26,29)
InChIKeyKJUWYOUVPTVRFN-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.93
Rot. Bonds7

About 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (PubChem CID 24854273) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
PubChem CID24854273
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H30ClN3O/c1-2-24(21-10-3-4-11-22(21)26-23(24)29)12-5-6-13-27-14-16-28(17-15-27)20-9-7-8-19(25)18-20/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,26,29)
InChIKeyKJUWYOUVPTVRFN-UHFFFAOYSA-N
XLogP4.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.93
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-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (CID 24854273) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is KJUWYOUVPTVRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-2-24(21-10-3-4-11-22(21)26-23(24)29)12-5-6-13-27-14-16-28(17-15-27)20-9-7-8-19(25)18-20/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,26,29).
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 411.98 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 24854273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).