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

C26H34FN3O2 — CID 154926540

IUPAC3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C26H34FN3O2/c1-2-26(23-10-3-4-11-24(23)28-25(26)31)12-5-6-14-29-15-17-30(18-16-29)21-8-7-9-22(20-21)32-19-13-27/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,28,31)
InChIKeyZVCXQYWELOUODL-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.63
Rot. Bonds10

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

3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one (PubChem CID 154926540) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one
PubChem CID154926540
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C26H34FN3O2/c1-2-26(23-10-3-4-11-24(23)28-25(26)31)12-5-6-14-29-15-17-30(18-16-29)21-8-7-9-22(20-21)32-19-13-27/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,28,31)
InChIKeyZVCXQYWELOUODL-UHFFFAOYSA-N
XLogP4.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.63
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-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one?
The IUPAC name of 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one (CID 154926540) is 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one.
What is the SMILES notation for 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one?
The canonical SMILES for 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one is CCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one?
The InChIKey is ZVCXQYWELOUODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-2-26(23-10-3-4-11-24(23)28-25(26)31)12-5-6-14-29-15-17-30(18-16-29)21-8-7-9-22(20-21)32-19-13-27/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,28,31).
What are the key properties of 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one?
3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one has a molecular weight of 439.58 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indol-2-one is sourced from PubChem (CID 154926540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).