methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate

C14H14F3NO2 — CID 101463365

IUPACmethyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C14H14F3NO2/c1-20-12(19)8-4-6-10-9-5-2-3-7-11(9)18-13(10)14(15,16)17/h2-3,5,7,18H,4,6,8H2,1H3
InChIKeyIRARYBXCCWSYSW-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate

methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate (PubChem CID 101463365) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
PubChem CID101463365
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Namemethyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C14H14F3NO2/c1-20-12(19)8-4-6-10-9-5-2-3-7-11(9)18-13(10)14(15,16)17/h2-3,5,7,18H,4,6,8H2,1H3
InChIKeyIRARYBXCCWSYSW-UHFFFAOYSA-N
XLogP3.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-1-amine
CID 84630189
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]-trimethylazanium iodide
CID 45049272
1-[2-(trifluoromethyl)-1H-indol-3-yl]pentan-1-one
CID 10967536
N-[2-[2-(1,1,2,2,2-pentafluoroethyl)-1H-indol-3-yl]ethyl]acetamide
CID 132555412
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
methyl 4,4,4-trifluoro-2-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 102221080
N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid
CID 170356241
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
2-[2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
CID 15271069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate (CID 101463365) is methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(C(F)(F)F)[nH]c2ccccc12.
What is the InChIKey of methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
The InChIKey is IRARYBXCCWSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-20-12(19)8-4-6-10-9-5-2-3-7-11(9)18-13(10)14(15,16)17/h2-3,5,7,18H,4,6,8H2,1H3.
What are the key properties of methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate?
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate has a molecular weight of 285.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 101463365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).