methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate

C17H14F3NO2 — CID 122476316

IUPACmethyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-23-16(22)14-6-3-7-15-13(14)8-9-21(15)12-5-2-4-11(10-12)17(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyUDFKRAQUQNVDML-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.19
Rot. Bonds2

About methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate

methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate (PubChem CID 122476316) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
PubChem CID122476316
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Namemethyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-23-16(22)14-6-3-7-15-13(14)8-9-21(15)12-5-2-4-11(10-12)17(18,19)20/h2-7,10H,8-9H2,1H3
InChIKeyUDFKRAQUQNVDML-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate
CID 122653431
1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide
CID 145181564
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591
methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
CID 89003521
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
1-propanoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-4-carboxamide
CID 53159942
methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate
CID 70540780
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
methyl 1-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 75466524

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate (CID 122476316) is methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate is COC(=O)c1cccc2c1CCN2c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate?
The InChIKey is UDFKRAQUQNVDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-23-16(22)14-6-3-7-15-13(14)8-9-21(15)12-5-2-4-11(10-12)17(18,19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate?
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 4.19, 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]-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 122476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).