ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

C25H28F3N3O3 — CID 45112563

IUPACethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIInChI=1S/C25H28F3N3O3/c1-2-33-24(32)23-16-18-15-21(7-8-22(18)29-23)34-14-4-9-30-10-12-31(13-11-30)20-6-3-5-19(17-20)25(26,27)28/h3,5-8,15-17,29H,2,4,9-14H2,1H3
InChIKeyKEOBPYSSOKMMOK-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.95
Rot. Bonds8

About ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate

ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 45112563) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID45112563
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Nameethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIInChI=1S/C25H28F3N3O3/c1-2-33-24(32)23-16-18-15-21(7-8-22(18)29-23)34-14-4-9-30-10-12-31(13-11-30)20-6-3-5-19(17-20)25(26,27)28/h3,5-8,15-17,29H,2,4,9-14H2,1H3
InChIKeyKEOBPYSSOKMMOK-UHFFFAOYSA-N
XLogP4.95
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate (CID 45112563) is ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is KEOBPYSSOKMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-2-33-24(32)23-16-18-15-21(7-8-22(18)29-23)34-14-4-9-30-10-12-31(13-11-30)20-6-3-5-19(17-20)25(26,27)28/h3,5-8,15-17,29H,2,4,9-14H2,1H3.
What are the key properties of ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 45112563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).