ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

C32H31F3N2O6 — CID 66657519

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C32H31F3N2O6/c1-3-41-29(38)20-28-30(31(39)42-4-2)26-19-25(43-24-11-5-21(6-12-24)32(33,34)35)13-14-27(26)37(28)23-9-7-22(8-10-23)36-15-17-40-18-16-36/h5-14,19H,3-4,15-18,20H2,1-2H3
InChIKeyAAOABYRGXKTTAT-UHFFFAOYSA-N
MW596.60 g/mol
LogP6.56
Rot. Bonds9

About ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (PubChem CID 66657519) has the molecular formula C32H31F3N2O6 and a molecular weight of 596.60 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
PubChem CID66657519
Molecular FormulaC32H31F3N2O6
Molecular Weight596.60 g/mol
Exact Mass596.21
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C32H31F3N2O6/c1-3-41-29(38)20-28-30(31(39)42-4-2)26-19-25(43-24-11-5-21(6-12-24)32(33,34)35)13-14-27(26)37(28)23-9-7-22(8-10-23)36-15-17-40-18-16-36/h5-14,19H,3-4,15-18,20H2,1-2H3
InChIKeyAAOABYRGXKTTAT-UHFFFAOYSA-N
XLogP6.56
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (CID 66657519) is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The InChIKey is AAOABYRGXKTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O6/c1-3-41-29(38)20-28-30(31(39)42-4-2)26-19-25(43-24-11-5-21(6-12-24)32(33,34)35)13-14-27(26)37(28)23-9-7-22(8-10-23)36-15-17-40-18-16-36/h5-14,19H,3-4,15-18,20H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate has a molecular weight of 596.60 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is sourced from PubChem (CID 66657519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).