ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate

C23H18F5NO6 — CID 59898379

IUPACethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccc(OCC3CO3)cc12
InChIInChI=1S/C23H18F5NO6/c1-3-32-23(31)16-10(2)29(14-5-4-11(6-13(14)16)33-8-12-9-34-12)7-15(30)35-22-20(27)18(25)17(24)19(26)21(22)28/h4-6,12H,3,7-9H2,1-2H3
InChIKeyZIBYZCOFVXAFHE-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.21
Rot. Bonds8

About ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate

ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate (PubChem CID 59898379) has the molecular formula C23H18F5NO6 and a molecular weight of 499.39 g/mol. Its IUPAC name is ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate
PubChem CID59898379
Molecular FormulaC23H18F5NO6
Molecular Weight499.39 g/mol
Exact Mass499.11
IUPAC Nameethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccc(OCC3CO3)cc12
InChIInChI=1S/C23H18F5NO6/c1-3-32-23(31)16-10(2)29(14-5-4-11(6-13(14)16)33-8-12-9-34-12)7-15(30)35-22-20(27)18(25)17(24)19(26)21(22)28/h4-6,12H,3,7-9H2,1-2H3
InChIKeyZIBYZCOFVXAFHE-UHFFFAOYSA-N
XLogP4.21
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate (CID 59898379) is ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccc(OCC3CO3)cc12.
What is the InChIKey of ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate?
The InChIKey is ZIBYZCOFVXAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5NO6/c1-3-32-23(31)16-10(2)29(14-5-4-11(6-13(14)16)33-8-12-9-34-12)7-15(30)35-22-20(27)18(25)17(24)19(26)21(22)28/h4-6,12H,3,7-9H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate?
ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate has a molecular weight of 499.39 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate is sourced from PubChem (CID 59898379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).