methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

C17H12F3NO2 — CID 24895075

IUPACmethyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H12F3NO2/c1-23-16(22)14-10-21(15-8-3-2-7-13(14)15)12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
InChIKeyVOPORGFKRKZKQY-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.44
Rot. Bonds2

About methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate

methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (PubChem CID 24895075) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
PubChem CID24895075
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Namemethyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H12F3NO2/c1-23-16(22)14-10-21(15-8-3-2-7-13(14)15)12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
InChIKeyVOPORGFKRKZKQY-UHFFFAOYSA-N
XLogP4.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 1-(2-methoxy-4-pyridinyl)indole-3-carboxylate
CID 178035448
methyl 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 86708891
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
CID 53415778
methyl 1-quinolin-6-ylindole-3-carboxylate
CID 68969653
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 53092886
3-indol-1-yl-1-[3-(trifluoromethyl)phenyl]indole
CID 175965802
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate (CID 24895075) is methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is COC(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
The InChIKey is VOPORGFKRKZKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-23-16(22)14-10-21(15-8-3-2-7-13(14)15)12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3.
What are the key properties of methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate?
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate is sourced from PubChem (CID 24895075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).