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

C24H29ClFN3O — CID 11633354

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H29ClFN3O/c1-2-24(21-17-19(26)8-9-22(21)27-23(24)30)10-3-4-11-28-12-14-29(15-13-28)20-7-5-6-18(25)16-20/h5-9,16-17H,2-4,10-15H2,1H3,(H,27,30)
InChIKeyOGUHCHBFMUYJMX-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.07
Rot. Bonds7

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

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one (PubChem CID 11633354) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
PubChem CID11633354
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H29ClFN3O/c1-2-24(21-17-19(26)8-9-22(21)27-23(24)30)10-3-4-11-28-12-14-29(15-13-28)20-7-5-6-18(25)16-20/h5-9,16-17H,2-4,10-15H2,1H3,(H,27,30)
InChIKeyOGUHCHBFMUYJMX-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-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one (CID 11633354) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one is CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
The InChIKey is OGUHCHBFMUYJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c1-2-24(21-17-19(26)8-9-22(21)27-23(24)30)10-3-4-11-28-12-14-29(15-13-28)20-7-5-6-18(25)16-20/h5-9,16-17H,2-4,10-15H2,1H3,(H,27,30).
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-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-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 11633354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).