ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

C36H37F3N2O6 — CID 67023644

IUPACethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1CC(NC(C)=O)(C(=O)OCC)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C36H37F3N2O6/c1-4-45-33(43)32-30(29-20-24(12-19-31(29)40-32)23-10-13-26(14-11-23)36(37,38)39)21-35(41-22(3)42,34(44)46-5-2)25-15-17-28(18-16-25)47-27-8-6-7-9-27/h10-20,27,40H,4-9,21H2,1-3H3,(H,41,42)
InChIKeyJOGHHVDWCUTOEG-UHFFFAOYSA-N
MW650.69 g/mol
LogP7.49
Rot. Bonds11

About ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 67023644) has the molecular formula C36H37F3N2O6 and a molecular weight of 650.69 g/mol. Its IUPAC name is ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID67023644
Molecular FormulaC36H37F3N2O6
Molecular Weight650.69 g/mol
Exact Mass650.26
IUPAC Nameethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1CC(NC(C)=O)(C(=O)OCC)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C36H37F3N2O6/c1-4-45-33(43)32-30(29-20-24(12-19-31(29)40-32)23-10-13-26(14-11-23)36(37,38)39)21-35(41-22(3)42,34(44)46-5-2)25-15-17-28(18-16-25)47-27-8-6-7-9-27/h10-20,27,40H,4-9,21H2,1-3H3,(H,41,42)
InChIKeyJOGHHVDWCUTOEG-UHFFFAOYSA-N
XLogP7.49
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (CID 67023644) is ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1CC(NC(C)=O)(C(=O)OCC)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is JOGHHVDWCUTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N2O6/c1-4-45-33(43)32-30(29-20-24(12-19-31(29)40-32)23-10-13-26(14-11-23)36(37,38)39)21-35(41-22(3)42,34(44)46-5-2)25-15-17-28(18-16-25)47-27-8-6-7-9-27/h10-20,27,40H,4-9,21H2,1-3H3,(H,41,42).
What are the key properties of ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 650.69 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-acetamido-2-(4-cyclopentyloxyphenyl)-3-ethoxy-3-oxopropyl]-5-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 67023644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).