methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate

C21H19F3N2O2 — CID 126644914

IUPACmethyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(C)cc(-n3ccc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C21H19F3N2O2/c1-13-7-17(25-11-15(12-25)20(27)28-2)10-18(8-13)26-6-5-14-9-16(21(22,23)24)3-4-19(14)26/h3-10,15H,11-12H2,1-2H3
InChIKeyLJEYOMSJEMMPCK-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.57
Rot. Bonds3

About methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate

methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate (PubChem CID 126644914) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate
PubChem CID126644914
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Namemethyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(C)cc(-n3ccc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C21H19F3N2O2/c1-13-7-17(25-11-15(12-25)20(27)28-2)10-18(8-13)26-6-5-14-9-16(21(22,23)24)3-4-19(14)26/h3-10,15H,11-12H2,1-2H3
InChIKeyLJEYOMSJEMMPCK-UHFFFAOYSA-N
XLogP4.57
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate (CID 126644914) is methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cc(C)cc(-n3ccc4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is LJEYOMSJEMMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-13-7-17(25-11-15(12-25)20(27)28-2)10-18(8-13)26-6-5-14-9-16(21(22,23)24)3-4-19(14)26/h3-10,15H,11-12H2,1-2H3.
What are the key properties of methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126644914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).