ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate

C25H28ClFN2O2 — CID 15549207

IUPACethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2cc(Cl)n(C3CCN(CCc4ccccc4F)CC3)c2c1
InChIInChI=1S/C25H28ClFN2O2/c1-2-31-25(30)16-18-7-8-20-17-24(26)29(23(20)15-18)21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)27/h3-8,15,17,21H,2,9-14,16H2,1H3
InChIKeyHSENFOGVGIXKCV-UHFFFAOYSA-N
MW442.96 g/mol
LogP5.42
Rot. Bonds7

About ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate

ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate (PubChem CID 15549207) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate
PubChem CID15549207
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Nameethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2cc(Cl)n(C3CCN(CCc4ccccc4F)CC3)c2c1
InChIInChI=1S/C25H28ClFN2O2/c1-2-31-25(30)16-18-7-8-20-17-24(26)29(23(20)15-18)21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)27/h3-8,15,17,21H,2,9-14,16H2,1H3
InChIKeyHSENFOGVGIXKCV-UHFFFAOYSA-N
XLogP5.42
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate?
The IUPAC name of ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate (CID 15549207) is ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate is CCOC(=O)Cc1ccc2cc(Cl)n(C3CCN(CCc4ccccc4F)CC3)c2c1.
What is the InChIKey of ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate?
The InChIKey is HSENFOGVGIXKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c1-2-31-25(30)16-18-7-8-20-17-24(26)29(23(20)15-18)21-10-13-28(14-11-21)12-9-19-5-3-4-6-22(19)27/h3-8,15,17,21H,2,9-14,16H2,1H3.
What are the key properties of ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate?
ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate has a molecular weight of 442.96 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]acetate is sourced from PubChem (CID 15549207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).