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

C25H31FN2O — CID 24854039

IUPAC3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCC(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H31FN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-12,20H,2,5-6,13-18H2,1H3,(H,27,29)
InChIKeyRPGCMKTUMDQRAK-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.48
Rot. Bonds7

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

3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one (PubChem CID 24854039) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one
PubChem CID24854039
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCC(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H31FN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-12,20H,2,5-6,13-18H2,1H3,(H,27,29)
InChIKeyRPGCMKTUMDQRAK-UHFFFAOYSA-N
XLogP5.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one?
The IUPAC name of 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one (CID 24854039) is 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one.
What is the SMILES notation for 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one?
The canonical SMILES for 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one is CCC1(CCCCN2CCC(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one?
The InChIKey is RPGCMKTUMDQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-12,20H,2,5-6,13-18H2,1H3,(H,27,29).
What are the key properties of 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one?
3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one has a molecular weight of 394.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-1H-indol-2-one is sourced from PubChem (CID 24854039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).