methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate

C18H14F3NO3 — CID 130432952

IUPACmethyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)12-4-7-16-13(9-12)10-14(22-16)8-11-2-5-15(6-3-11)25-18(19,20)21/h2-7,9-10,22H,8H2,1H3
InChIKeyVWEBAPJWOZUBRA-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.44
Rot. Bonds4

About methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate

methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate (PubChem CID 130432952) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
PubChem CID130432952
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C18H14F3NO3/c1-24-17(23)12-4-7-16-13(9-12)10-14(22-16)8-11-2-5-15(6-3-11)25-18(19,20)21/h2-7,9-10,22H,8H2,1H3
InChIKeyVWEBAPJWOZUBRA-UHFFFAOYSA-N
XLogP4.44
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
2-[5-(trifluoromethoxy)-1H-indol-2-yl]acetic acid
CID 68638607
methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 21014440
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
methyl 2-cyano-1H-indole-5-carboxylate
CID 129095297
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate (CID 130432952) is methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate?
The InChIKey is VWEBAPJWOZUBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-24-17(23)12-4-7-16-13(9-12)10-14(22-16)8-11-2-5-15(6-3-11)25-18(19,20)21/h2-7,9-10,22H,8H2,1H3.
What are the key properties of methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate?
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 130432952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).