ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate

C32H33F3N2O5 — CID 87239101

IUPACethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3cc(F)c(C)c(F)c3F)ccc2n1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C32H33F3N2O5/c1-6-36(7-2)20-10-12-21(13-11-20)37-25-15-14-22(42-27-17-24(33)19(5)30(34)31(27)35)16-23(25)29(32(39)41-9-4)26(37)18-28(38)40-8-3/h10-17H,6-9,18H2,1-5H3
InChIKeySDQIGSMANLBOIA-UHFFFAOYSA-N
MW582.62 g/mol
LogP7.28
Rot. Bonds11

About ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate

ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate (PubChem CID 87239101) 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-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate
PubChem CID87239101
Molecular FormulaC32H33F3N2O5
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Nameethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3cc(F)c(C)c(F)c3F)ccc2n1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C32H33F3N2O5/c1-6-36(7-2)20-10-12-21(13-11-20)37-25-15-14-22(42-27-17-24(33)19(5)30(34)31(27)35)16-23(25)29(32(39)41-9-4)26(37)18-28(38)40-8-3/h10-17H,6-9,18H2,1-5H3
InChIKeySDQIGSMANLBOIA-UHFFFAOYSA-N
XLogP7.28
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 ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate (CID 87239101) is ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3cc(F)c(C)c(F)c3F)ccc2n1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate?
The InChIKey is SDQIGSMANLBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-6-36(7-2)20-10-12-21(13-11-20)37-25-15-14-22(42-27-17-24(33)19(5)30(34)31(27)35)16-23(25)29(32(39)41-9-4)26(37)18-28(38)40-8-3/h10-17H,6-9,18H2,1-5H3.
What are the key properties of ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate?
ethyl 1-[4-(diethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate has a molecular weight of 582.62 g/mol, XLogP of 7.28, 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-(2,3,5-trifluoro-4-methylphenoxy)indole-3-carboxylate is sourced from PubChem (CID 87239101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).