ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate

C28H22Cl2F3NO6 — CID 69473465

IUPACethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(Oc3cc(Cl)cc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)OCC
InChIInChI=1S/C28H22Cl2F3NO6/c1-3-37-23(35)14-21-26(27(36)38-4-2)25-20(34-21)9-10-22(39-19-12-16(29)11-17(30)13-19)24(25)15-5-7-18(8-6-15)40-28(31,32)33/h5-13,34H,3-4,14H2,1-2H3
InChIKeyQDQLQGLMZWHXJX-UHFFFAOYSA-N
MW596.39 g/mol
LogP8.11
Rot. Bonds9

About ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate

ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate (PubChem CID 69473465) has the molecular formula C28H22Cl2F3NO6 and a molecular weight of 596.39 g/mol. Its IUPAC name is ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate
PubChem CID69473465
Molecular FormulaC28H22Cl2F3NO6
Molecular Weight596.39 g/mol
Exact Mass595.08
IUPAC Nameethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(Oc3cc(Cl)cc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)OCC
InChIInChI=1S/C28H22Cl2F3NO6/c1-3-37-23(35)14-21-26(27(36)38-4-2)25-20(34-21)9-10-22(39-19-12-16(29)11-17(30)13-19)24(25)15-5-7-18(8-6-15)40-28(31,32)33/h5-13,34H,3-4,14H2,1-2H3
InChIKeyQDQLQGLMZWHXJX-UHFFFAOYSA-N
XLogP8.11
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.39
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate (CID 69473465) is ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate is CCOC(=O)Cc1[nH]c2ccc(Oc3cc(Cl)cc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)OCC.
What is the InChIKey of ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate?
The InChIKey is QDQLQGLMZWHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F3NO6/c1-3-37-23(35)14-21-26(27(36)38-4-2)25-20(34-21)9-10-22(39-19-12-16(29)11-17(30)13-19)24(25)15-5-7-18(8-6-15)40-28(31,32)33/h5-13,34H,3-4,14H2,1-2H3.
What are the key properties of ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate?
ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate has a molecular weight of 596.39 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 69473465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).