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

C21H26BNO2 — CID 154074412

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC1(C)OB(c2ccc(CN3CCc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C21H26BNO2/c1-20(2)21(3,4)25-22(24-20)18-11-9-16(10-12-18)15-23-14-13-17-7-5-6-8-19(17)23/h5-12H,13-15H2,1-4H3
InChIKeyBVQXBVNKWYPQOM-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.55
Rot. Bonds3

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole (PubChem CID 154074412) has the molecular formula C21H26BNO2 and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
PubChem CID154074412
Molecular FormulaC21H26BNO2
Molecular Weight335.26 g/mol
Exact Mass335.21
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC1(C)OB(c2ccc(CN3CCc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C21H26BNO2/c1-20(2)21(3,4)25-22(24-20)18-11-9-16(10-12-18)15-23-14-13-17-7-5-6-8-19(17)23/h5-12H,13-15H2,1-4H3
InChIKeyBVQXBVNKWYPQOM-UHFFFAOYSA-N
XLogP3.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.55
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 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole (CID 154074412) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole is CC1(C)OB(c2ccc(CN3CCc4ccccc43)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The InChIKey is BVQXBVNKWYPQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO2/c1-20(2)21(3,4)25-22(24-20)18-11-9-16(10-12-18)15-23-14-13-17-7-5-6-8-19(17)23/h5-12H,13-15H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole has a molecular weight of 335.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 154074412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).