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

C25H32FN3O2 — CID 154926523

IUPAC3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one
SMILESCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H32FN3O2/c1-25(22-9-2-3-10-23(22)27-24(25)30)11-4-5-13-28-14-16-29(17-15-28)20-7-6-8-21(19-20)31-18-12-26/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,27,30)
InChIKeyBMTOSQYZCKOQEH-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.24
Rot. Bonds9

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

3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one (PubChem CID 154926523) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one
PubChem CID154926523
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one
SMILESCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H32FN3O2/c1-25(22-9-2-3-10-23(22)27-24(25)30)11-4-5-13-28-14-16-29(17-15-28)20-7-6-8-21(19-20)31-18-12-26/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,27,30)
InChIKeyBMTOSQYZCKOQEH-UHFFFAOYSA-N
XLogP4.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.24
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-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one (CID 154926523) is 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one is CC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one?
The InChIKey is BMTOSQYZCKOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-25(22-9-2-3-10-23(22)27-24(25)30)11-4-5-13-28-14-16-29(17-15-28)20-7-6-8-21(19-20)31-18-12-26/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,27,30).
What are the key properties of 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one?
3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one has a molecular weight of 425.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 154926523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).