2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

C15H16F3NO4 — CID 46214284

IUPAC2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(CCO)c2cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-8-9(6-14(21)22)10-5-13(23-2)11(15(16,17)18)7-12(10)19(8)3-4-20/h5,7,20H,3-4,6H2,1-2H3,(H,21,22)
InChIKeyWYNRZBKKPNLYSE-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.60
Rot. Bonds5

About 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 46214284) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID46214284
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(CCO)c2cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-8-9(6-14(21)22)10-5-13(23-2)11(15(16,17)18)7-12(10)19(8)3-4-20/h5,7,20H,3-4,6H2,1-2H3,(H,21,22)
InChIKeyWYNRZBKKPNLYSE-UHFFFAOYSA-N
XLogP2.60
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (CID 46214284) is 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(CCO)c2cc1C(F)(F)F.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is WYNRZBKKPNLYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-8-9(6-14(21)22)10-5-13(23-2)11(15(16,17)18)7-12(10)19(8)3-4-20/h5,7,20H,3-4,6H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 331.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 46214284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).