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

C18H14F3NO3 — CID 155553550

IUPACmethyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c1-24-12-7-8-13-14(9-12)22-16(17(23)25-2)15(13)10-3-5-11(6-4-10)18(19,20)21/h3-9,22H,1-2H3
InChIKeyLTYGJOLCRWADFF-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.65
Rot. Bonds3

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

methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 155553550) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID155553550
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c1-24-12-7-8-13-14(9-12)22-16(17(23)25-2)15(13)10-3-5-11(6-4-10)18(19,20)21/h3-9,22H,1-2H3
InChIKeyLTYGJOLCRWADFF-UHFFFAOYSA-N
XLogP4.65
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (CID 155553550) is methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is LTYGJOLCRWADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-24-12-7-8-13-14(9-12)22-16(17(23)25-2)15(13)10-3-5-11(6-4-10)18(19,20)21/h3-9,22H,1-2H3.
What are the key properties of methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?
methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155553550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).