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

C23H30BNO2 — CID 144748134

IUPAC3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
SMILESCC1(C)CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C23H30BNO2/c1-21(2)16-25(20-10-8-7-9-19(20)21)15-17-11-13-18(14-12-17)24-26-22(3,4)23(5,6)27-24/h7-14H,15-16H2,1-6H3
InChIKeyBPCPIVYKWZESKP-UHFFFAOYSA-N
MW363.31 g/mol
LogP4.28
Rot. Bonds3

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

3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole (PubChem CID 144748134) has the molecular formula C23H30BNO2 and a molecular weight of 363.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole.

Molecular Properties

Compound Name3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
PubChem CID144748134
Molecular FormulaC23H30BNO2
Molecular Weight363.31 g/mol
Exact Mass363.24
IUPAC Name3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
SMILESCC1(C)CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C23H30BNO2/c1-21(2)16-25(20-10-8-7-9-19(20)21)15-17-11-13-18(14-12-17)24-26-22(3,4)23(5,6)27-24/h7-14H,15-16H2,1-6H3
InChIKeyBPCPIVYKWZESKP-UHFFFAOYSA-N
XLogP4.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 154074412
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
3-(oxetan-3-ylmethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-2-one
CID 164578976
pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
CID 157407831
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole?
The IUPAC name of 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole (CID 144748134) is 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole.
What is the SMILES notation for 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole?
The canonical SMILES for 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole is CC1(C)CN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole?
The InChIKey is BPCPIVYKWZESKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO2/c1-21(2)16-25(20-10-8-7-9-19(20)21)15-17-11-13-18(14-12-17)24-26-22(3,4)23(5,6)27-24/h7-14H,15-16H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole?
3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole has a molecular weight of 363.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole is sourced from PubChem (CID 144748134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).