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

C32H33F3N2O5 — CID 66657632

IUPACethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C32H33F3N2O5/c1-5-36(6-2)22-11-13-23(14-12-22)37-27-18-17-25(42-24-15-9-21(10-16-24)32(33,34)35)19-26(27)30(31(39)41-8-4)28(37)20-29(38)40-7-3/h9-19H,5-8,20H2,1-4H3
InChIKeyALWMVZCIYCFNGQ-UHFFFAOYSA-N
MW582.62 g/mol
LogP7.57
Rot. Bonds11

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

ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (PubChem CID 66657632) has the molecular formula C32H33F3N2O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
PubChem CID66657632
Molecular FormulaC32H33F3N2O5
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Nameethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C32H33F3N2O5/c1-5-36(6-2)22-11-13-23(14-12-22)37-27-18-17-25(42-24-15-9-21(10-16-24)32(33,34)35)19-26(27)30(31(39)41-8-4)28(37)20-29(38)40-7-3/h9-19H,5-8,20H2,1-4H3
InChIKeyALWMVZCIYCFNGQ-UHFFFAOYSA-N
XLogP7.57
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (CID 66657632) is ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The InChIKey is ALWMVZCIYCFNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-5-36(6-2)22-11-13-23(14-12-22)37-27-18-17-25(42-24-15-9-21(10-16-24)32(33,34)35)19-26(27)30(31(39)41-8-4)28(37)20-29(38)40-7-3/h9-19H,5-8,20H2,1-4H3.
What are the key properties of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate has a molecular weight of 582.62 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is sourced from PubChem (CID 66657632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).