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

C24H29ClFN3O — CID 24853955

IUPAC3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(F)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H29ClFN3O/c1-2-24(19-7-3-4-8-22(19)27-23(24)30)11-5-6-12-28-13-15-29(16-14-28)18-9-10-21(26)20(25)17-18/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,27,30)
InChIKeyMKAIBBXLYYMCBV-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.07
Rot. Bonds7

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

3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (PubChem CID 24853955) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
PubChem CID24853955
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(F)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H29ClFN3O/c1-2-24(19-7-3-4-8-22(19)27-23(24)30)11-5-6-12-28-13-15-29(16-14-28)18-9-10-21(26)20(25)17-18/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,27,30)
InChIKeyMKAIBBXLYYMCBV-UHFFFAOYSA-N
XLogP5.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.07
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-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (CID 24853955) is 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CCN(c3ccc(F)c(Cl)c3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is MKAIBBXLYYMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c1-2-24(19-7-3-4-8-22(19)27-23(24)30)11-5-6-12-28-13-15-29(16-14-28)18-9-10-21(26)20(25)17-18/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,27,30).
What are the key properties of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 429.97 g/mol, XLogP of 5.07, 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-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 24853955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).