5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid

C21H24BBrF3NO3 — CID 160540355

IUPAC5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCCC(CC)Cn1ccc2cc(Br)ccc21.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18BrN.C7H6BF3O3/c1-3-11(4-2)10-16-8-7-12-9-13(15)5-6-14(12)16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h5-9,11H,3-4,10H2,1-2H3;1-4,12-13H
InChIKeyQWRXJPVXCZIOGG-UHFFFAOYSA-N
MW486.14 g/mol
LogP5.11
Rot. Bonds6

About 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid

5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 160540355) has the molecular formula C21H24BBrF3NO3 and a molecular weight of 486.14 g/mol. Its IUPAC name is 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID160540355
Molecular FormulaC21H24BBrF3NO3
Molecular Weight486.14 g/mol
Exact Mass485.10
IUPAC Name5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCCC(CC)Cn1ccc2cc(Br)ccc21.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18BrN.C7H6BF3O3/c1-3-11(4-2)10-16-8-7-12-9-13(15)5-6-14(12)16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h5-9,11H,3-4,10H2,1-2H3;1-4,12-13H
InChIKeyQWRXJPVXCZIOGG-UHFFFAOYSA-N
XLogP5.11
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.14
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid (CID 160540355) is 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid is CCC(CC)Cn1ccc2cc(Br)ccc21.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is QWRXJPVXCZIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN.C7H6BF3O3/c1-3-11(4-2)10-16-8-7-12-9-13(15)5-6-14(12)16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h5-9,11H,3-4,10H2,1-2H3;1-4,12-13H.
What are the key properties of 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid?
5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 486.14 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 160540355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).