ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate

C24H27F3N4O2 — CID 139629777

IUPACethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c2ccccc21
InChIInChI=1S/C24H27F3N4O2/c1-2-33-23(32)17-31-16-18(20-5-3-4-6-21(20)31)8-10-29-11-13-30(14-12-29)22-15-19(7-9-28-22)24(25,26)27/h3-7,9,15-16H,2,8,10-14,17H2,1H3
InChIKeyDKNJYYBVIAFVCH-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate

ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate (PubChem CID 139629777) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate
PubChem CID139629777
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Nameethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c2ccccc21
InChIInChI=1S/C24H27F3N4O2/c1-2-33-23(32)17-31-16-18(20-5-3-4-6-21(20)31)8-10-29-11-13-30(14-12-29)22-15-19(7-9-28-22)24(25,26)27/h3-7,9,15-16H,2,8,10-14,17H2,1H3
InChIKeyDKNJYYBVIAFVCH-UHFFFAOYSA-N
XLogP3.98
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate (CID 139629777) is ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(CCN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate?
The InChIKey is DKNJYYBVIAFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-2-33-23(32)17-31-16-18(20-5-3-4-6-21(20)31)8-10-29-11-13-30(14-12-29)22-15-19(7-9-28-22)24(25,26)27/h3-7,9,15-16H,2,8,10-14,17H2,1H3.
What are the key properties of ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate?
ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate has a molecular weight of 460.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate is sourced from PubChem (CID 139629777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).