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

C19H16F3NO2 — CID 22663407

IUPACmethyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3
InChIKeyJRGDUGRATYLLTM-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.80
Rot. Bonds3

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

methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate (PubChem CID 22663407) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
PubChem CID22663407
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Namemethyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3
InChIKeyJRGDUGRATYLLTM-UHFFFAOYSA-N
XLogP4.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The IUPAC name of methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate (CID 22663407) is methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate is COC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
The InChIKey is JRGDUGRATYLLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate?
methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate is sourced from PubChem (CID 22663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).