5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

C22H23BF3NO2 — CID 140692820

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCC1(C)OB(c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-9-10-19-16(13-18)11-12-27(19)14-15-5-7-17(8-6-15)22(24,25)26/h5-13H,14H2,1-4H3
InChIKeyUHYVBLKZXDUQCT-UHFFFAOYSA-N
MW401.24 g/mol
LogP5.01
Rot. Bonds3

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 140692820) has the molecular formula C22H23BF3NO2 and a molecular weight of 401.24 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID140692820
Molecular FormulaC22H23BF3NO2
Molecular Weight401.24 g/mol
Exact Mass401.18
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCC1(C)OB(c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-9-10-19-16(13-18)11-12-27(19)14-15-5-7-17(8-6-15)22(24,25)26/h5-13H,14H2,1-4H3
InChIKeyUHYVBLKZXDUQCT-UHFFFAOYSA-N
XLogP5.01
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (CID 140692820) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is CC1(C)OB(c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is UHYVBLKZXDUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-9-10-19-16(13-18)11-12-27(19)14-15-5-7-17(8-6-15)22(24,25)26/h5-13H,14H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 401.24 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 140692820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).