ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate

C27H25F3N2O3 — CID 141151399

IUPACethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H25F3N2O3/c1-4-34-26(33)17-22-15-18-16-24(35-23-11-5-19(6-12-23)27(28,29)30)13-14-25(18)32(22)21-9-7-20(8-10-21)31(2)3/h5-16H,4,17H2,1-3H3
InChIKeyXXHGPVLRMTWPRU-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.61
Rot. Bonds7

About ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate

ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate (PubChem CID 141151399) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
PubChem CID141151399
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Nameethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H25F3N2O3/c1-4-34-26(33)17-22-15-18-16-24(35-23-11-5-19(6-12-23)27(28,29)30)13-14-25(18)32(22)21-9-7-20(8-10-21)31(2)3/h5-16H,4,17H2,1-3H3
InChIKeyXXHGPVLRMTWPRU-UHFFFAOYSA-N
XLogP6.61
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657576
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657600
ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657519
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
CID 66657621
ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate
CID 141151394
ethane;methanol;[5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indol-2-yl]methanol
CID 143113738
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
[6-methoxy-1-[4-(trifluoromethyl)phenyl]indol-2-yl]methanol
CID 71568171
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
CID 162680864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate (CID 141151399) is ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate is CCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The InChIKey is XXHGPVLRMTWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-4-34-26(33)17-22-15-18-16-24(35-23-11-5-19(6-12-23)27(28,29)30)13-14-25(18)32(22)21-9-7-20(8-10-21)31(2)3/h5-16H,4,17H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate has a molecular weight of 482.50 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate is sourced from PubChem (CID 141151399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).