6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

C22H23BF3NO2 — CID 71295543

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCC1(C)OB(c2ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c3c2)OC1(C)C
InChIInChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-10-7-16-11-12-27(19(16)13-18)14-15-5-8-17(9-6-15)22(24,25)26/h5-13H,14H2,1-4H3
InChIKeyHQRDNLWDHJLKRW-UHFFFAOYSA-N
MW401.24 g/mol
LogP5.01
Rot. Bonds3

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 71295543) has the molecular formula C22H23BF3NO2 and a molecular weight of 401.24 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID71295543
Molecular FormulaC22H23BF3NO2
Molecular Weight401.24 g/mol
Exact Mass401.18
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCC1(C)OB(c2ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c3c2)OC1(C)C
InChIInChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-10-7-16-11-12-27(19(16)13-18)14-15-5-8-17(9-6-15)22(24,25)26/h5-13H,14H2,1-4H3
InChIKeyHQRDNLWDHJLKRW-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (CID 71295543) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is CC1(C)OB(c2ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c3c2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is HQRDNLWDHJLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-10-7-16-11-12-27(19(16)13-18)14-15-5-8-17(9-6-15)22(24,25)26/h5-13H,14H2,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
6-(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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 71295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).