5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one

C24H28Cl2FN3O — CID 24854266

IUPAC5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C24H28Cl2FN3O/c1-2-24(19-15-20(26)21(27)16-22(19)28-23(24)31)8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(25)14-18/h5-7,14-16H,2-4,8-13H2,1H3,(H,28,31)
InChIKeyCXBILXFGXPBMDJ-UHFFFAOYSA-N
MW464.41 g/mol
LogP5.72
Rot. Bonds7

About 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one

5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one (PubChem CID 24854266) has the molecular formula C24H28Cl2FN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
PubChem CID24854266
Molecular FormulaC24H28Cl2FN3O
Molecular Weight464.41 g/mol
Exact Mass463.16
IUPAC Name5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C24H28Cl2FN3O/c1-2-24(19-15-20(26)21(27)16-22(19)28-23(24)31)8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(25)14-18/h5-7,14-16H,2-4,8-13H2,1H3,(H,28,31)
InChIKeyCXBILXFGXPBMDJ-UHFFFAOYSA-N
XLogP5.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.72
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 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one (CID 24854266) is 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one is CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The InChIKey is CXBILXFGXPBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O/c1-2-24(19-15-20(26)21(27)16-22(19)28-23(24)31)8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(25)14-18/h5-7,14-16H,2-4,8-13H2,1H3,(H,28,31).
What are the key properties of 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one has a molecular weight of 464.41 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 24854266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).