methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate

C14H14F3NO3 — CID 102125584

IUPACmethyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)CC1(C)C(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO3/c1-13(7-11(19)21-3)9-6-8(14(15,16)17)4-5-10(9)18(2)12(13)20/h4-6H,7H2,1-3H3
InChIKeyAMJDYHGILMSEHK-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate

methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 102125584) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate
PubChem CID102125584
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)CC1(C)C(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO3/c1-13(7-11(19)21-3)9-6-8(14(15,16)17)4-5-10(9)18(2)12(13)20/h4-6H,7H2,1-3H3
InChIKeyAMJDYHGILMSEHK-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate (CID 102125584) is methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate is COC(=O)CC1(C)C(=O)N(C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is AMJDYHGILMSEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-13(7-11(19)21-3)9-6-8(14(15,16)17)4-5-10(9)18(2)12(13)20/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 301.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 102125584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).