ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C19H16F3NO2 — CID 11581037

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-2-25-18(24)17-11-14-5-3-4-6-16(14)23(17)12-13-7-9-15(10-8-13)19(20,21)22/h3-11H,2,12H2,1H3
InChIKeyKIRMBIMJAZHQEF-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.89
Rot. Bonds4

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 11581037) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID11581037
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-2-25-18(24)17-11-14-5-3-4-6-16(14)23(17)12-13-7-9-15(10-8-13)19(20,21)22/h3-11H,2,12H2,1H3
InChIKeyKIRMBIMJAZHQEF-UHFFFAOYSA-N
XLogP4.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 11581037) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is KIRMBIMJAZHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-2-25-18(24)17-11-14-5-3-4-6-16(14)23(17)12-13-7-9-15(10-8-13)19(20,21)22/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 11581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).