ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate

C22H22F3N3O4 — CID 58429117

IUPACethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C22H22F3N3O4/c1-2-31-20(30)16-12-14-10-13(6-7-15(14)26-16)11-17(29)18-19(22(23,24)25)27-21(32-18)28-8-4-3-5-9-28/h6-7,10,12,26H,2-5,8-9,11H2,1H3
InChIKeyHJNDGCJHIWZQPQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.77
Rot. Bonds6

About ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate

ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate (PubChem CID 58429117) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate
PubChem CID58429117
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Nameethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C22H22F3N3O4/c1-2-31-20(30)16-12-14-10-13(6-7-15(14)26-16)11-17(29)18-19(22(23,24)25)27-21(32-18)28-8-4-3-5-9-28/h6-7,10,12,26H,2-5,8-9,11H2,1H3
InChIKeyHJNDGCJHIWZQPQ-UHFFFAOYSA-N
XLogP4.77
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate (CID 58429117) is ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)ccc2[nH]1.
What is the InChIKey of ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate?
The InChIKey is HJNDGCJHIWZQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-2-31-20(30)16-12-14-10-13(6-7-15(14)26-16)11-17(29)18-19(22(23,24)25)27-21(32-18)28-8-4-3-5-9-28/h6-7,10,12,26H,2-5,8-9,11H2,1H3.
What are the key properties of ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate?
ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 58429117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).