4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole

C17H14F3NO — CID 117184552

IUPAC4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole
SMILESCc1cccc2[nH]cc(COc3ccccc3C(F)(F)F)c12
InChIInChI=1S/C17H14F3NO/c1-11-5-4-7-14-16(11)12(9-21-14)10-22-15-8-3-2-6-13(15)17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyZKZYSPKIZHSRDH-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.07
Rot. Bonds3

About 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole

4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole (PubChem CID 117184552) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole.

Molecular Properties

Compound Name4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole
PubChem CID117184552
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole
SMILESCc1cccc2[nH]cc(COc3ccccc3C(F)(F)F)c12
InChIInChI=1S/C17H14F3NO/c1-11-5-4-7-14-16(11)12(9-21-14)10-22-15-8-3-2-6-13(15)17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyZKZYSPKIZHSRDH-UHFFFAOYSA-N
XLogP5.07
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole?
The IUPAC name of 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole (CID 117184552) is 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole.
What is the SMILES notation for 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole?
The canonical SMILES for 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole is Cc1cccc2[nH]cc(COc3ccccc3C(F)(F)F)c12.
What is the InChIKey of 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole?
The InChIKey is ZKZYSPKIZHSRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-11-5-4-7-14-16(11)12(9-21-14)10-22-15-8-3-2-6-13(15)17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole?
4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole has a molecular weight of 305.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole is sourced from PubChem (CID 117184552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).