ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate

C20H18F3NO2 — CID 142738596

IUPACethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2[nH]c(-c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C20H18F3NO2/c1-2-26-19(25)10-8-13-7-9-17-14(11-13)12-18(24-17)15-5-3-4-6-16(15)20(21,22)23/h3-7,9,11-12,24H,2,8,10H2,1H3
InChIKeyYYEFGJMHHCDYTC-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.35
Rot. Bonds5

About ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate

ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate (PubChem CID 142738596) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
PubChem CID142738596
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2[nH]c(-c3ccccc3C(F)(F)F)cc2c1
InChIInChI=1S/C20H18F3NO2/c1-2-26-19(25)10-8-13-7-9-17-14(11-13)12-18(24-17)15-5-3-4-6-16(15)20(21,22)23/h3-7,9,11-12,24H,2,8,10H2,1H3
InChIKeyYYEFGJMHHCDYTC-UHFFFAOYSA-N
XLogP5.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
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ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
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ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
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ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
CID 141251877
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
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ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
ethyl 4-oxo-6-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylate
CID 59015787
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
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CID 80573515

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate (CID 142738596) is ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate is CCOC(=O)CCc1ccc2[nH]c(-c3ccccc3C(F)(F)F)cc2c1.
What is the InChIKey of ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate?
The InChIKey is YYEFGJMHHCDYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-2-26-19(25)10-8-13-7-9-17-14(11-13)12-18(24-17)15-5-3-4-6-16(15)20(21,22)23/h3-7,9,11-12,24H,2,8,10H2,1H3.
What are the key properties of ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate?
ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate has a molecular weight of 361.36 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate is sourced from PubChem (CID 142738596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).