tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane

C22H36BNO3Si — CID 122360585

About tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane

tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane (PubChem CID 122360585) has the molecular formula C22H36BNO3Si and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane
• PubChem CID: 122360585
• Molecular Formula: C22H36BNO3Si
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.26
• IUPAC Name: tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane
• SMILES: COc1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)c(C)n2[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H36BNO3Si/c1-15-19(23-26-21(5,6)22(7,8)27-23)17-14-16(25-9)12-13-18(17)24(15)28(10,11)20(2,3)4/h12-14H,1-11H3
• InChIKey: AXRIXTCAOIKONW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 32.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane?

The IUPAC name of tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane (CID 122360585) is tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane.

What is the SMILES notation for tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane?

The canonical SMILES for tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane is COc1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)c(C)n2[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane?

The InChIKey is AXRIXTCAOIKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BNO3Si/c1-15-19(23-26-21(5,6)22(7,8)27-23)17-14-16(25-9)12-13-18(17)24(15)28(10,11)20(2,3)4/h12-14H,1-11H3.

What are the key properties of tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane?

tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane has a molecular weight of 401.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-dimethylsilane is sourced from PubChem (CID 122360585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).