methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

C23H15F4NO2 — CID 135386772

IUPACmethyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F4NO2/c1-30-22(29)21-20(14-2-7-16(8-3-14)23(25,26)27)18-11-6-15(12-19(18)28-21)13-4-9-17(24)10-5-13/h2-12,28H,1H3
InChIKeyYSZOSQUHTPONPI-UHFFFAOYSA-N
MW413.37 g/mol
LogP6.45
Rot. Bonds3

About methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 135386772) has the molecular formula C23H15F4NO2 and a molecular weight of 413.37 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID135386772
Molecular FormulaC23H15F4NO2
Molecular Weight413.37 g/mol
Exact Mass413.10
IUPAC Namemethyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F4NO2/c1-30-22(29)21-20(14-2-7-16(8-3-14)23(25,26)27)18-11-6-15(12-19(18)28-21)13-4-9-17(24)10-5-13/h2-12,28H,1H3
InChIKeyYSZOSQUHTPONPI-UHFFFAOYSA-N
XLogP6.45
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 155519157
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 130224514
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
(2S)-2-[[6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 155539146
methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
CID 117225238
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 154944458
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (CID 135386772) is methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is YSZOSQUHTPONPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO2/c1-30-22(29)21-20(14-2-7-16(8-3-14)23(25,26)27)18-11-6-15(12-19(18)28-21)13-4-9-17(24)10-5-13/h2-12,28H,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 135386772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).