3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole

C27H25ClF2N2O — CID 155533082

IUPAC3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole
SMILESFc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25ClF2N2O/c28-20-3-1-18(2-4-20)23-15-22(30)6-8-27(23)33-14-13-32-11-9-19(10-12-32)25-17-31-26-7-5-21(29)16-24(25)26/h1-8,15-17,19,31H,9-14H2
InChIKeyCKCFPJFQPFFJLN-UHFFFAOYSA-N
MW466.96 g/mol
LogP7.02
Rot. Bonds6

About 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole

3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole (PubChem CID 155533082) has the molecular formula C27H25ClF2N2O and a molecular weight of 466.96 g/mol. Its IUPAC name is 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole
PubChem CID155533082
Molecular FormulaC27H25ClF2N2O
Molecular Weight466.96 g/mol
Exact Mass466.16
IUPAC Name3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole
SMILESFc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H25ClF2N2O/c28-20-3-1-18(2-4-20)23-15-22(30)6-8-27(23)33-14-13-32-11-9-19(10-12-32)25-17-31-26-7-5-21(29)16-24(25)26/h1-8,15-17,19,31H,9-14H2
InChIKeyCKCFPJFQPFFJLN-UHFFFAOYSA-N
XLogP7.02
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole?
The IUPAC name of 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole (CID 155533082) is 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole is Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole?
The InChIKey is CKCFPJFQPFFJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O/c28-20-3-1-18(2-4-20)23-15-22(30)6-8-27(23)33-14-13-32-11-9-19(10-12-32)25-17-31-26-7-5-21(29)16-24(25)26/h1-8,15-17,19,31H,9-14H2.
What are the key properties of 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole?
3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole has a molecular weight of 466.96 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(4-chlorophenyl)-4-fluorophenoxy]ethyl]piperidin-4-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 155533082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).