6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole

C25H30F2N2OS — CID 118721191

IUPAC6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole
SMILESCOC(C)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30F2N2OS/c1-17(30-2)25-24(22-9-6-20(27)16-23(22)28-25)18-10-13-29(14-11-18)12-3-15-31-21-7-4-19(26)5-8-21/h4-9,16-18,28H,3,10-15H2,1-2H3
InChIKeyIREPBLFFNURPJE-UHFFFAOYSA-N
MW444.59 g/mol
LogP6.52
Rot. Bonds8

About 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole

6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole (PubChem CID 118721191) has the molecular formula C25H30F2N2OS and a molecular weight of 444.59 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole
PubChem CID118721191
Molecular FormulaC25H30F2N2OS
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole
SMILESCOC(C)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30F2N2OS/c1-17(30-2)25-24(22-9-6-20(27)16-23(22)28-25)18-10-13-29(14-11-18)12-3-15-31-21-7-4-19(26)5-8-21/h4-9,16-18,28H,3,10-15H2,1-2H3
InChIKeyIREPBLFFNURPJE-UHFFFAOYSA-N
XLogP6.52
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole with MolForge

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Related Compounds

2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)-1H-indole
CID 9981761
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperidin-1-yl)methyl)-1H-indole
CID 10994187
2-Ethyl-6-fluoro-3-{1-[3-(4-fluoro-phenylsulfanyl)-propyl]-piperidin-4-yl}-1H-indole
CID 57718837
3-morpholin-2-yl-2-phenyl-1H-indole
CID 10588666
4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol
CID 118721186
2-ethyl-6-fluoro-3-[1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole
CID 118721187
6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-methyl-1H-indole
CID 118721189
[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol
CID 118721190
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
[3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol
CID 118721193
3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole
CID 118721194
2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-6-methoxy-1H-indole
CID 118721197

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole?
The IUPAC name of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole (CID 118721191) is 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole.
What is the SMILES notation for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole?
The canonical SMILES for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole is COC(C)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole?
The InChIKey is IREPBLFFNURPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2OS/c1-17(30-2)25-24(22-9-6-20(27)16-23(22)28-25)18-10-13-29(14-11-18)12-3-15-31-21-7-4-19(26)5-8-21/h4-9,16-18,28H,3,10-15H2,1-2H3.
What are the key properties of 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole?
6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole has a molecular weight of 444.59 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole is sourced from PubChem (CID 118721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).