3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C15H20BNO2 — CID 67173843

IUPAC3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1c[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C15H20BNO2/c1-10-9-17-13-11(10)7-6-8-12(13)16-18-14(2,3)15(4,5)19-16/h6-9,17H,1-5H3
InChIKeyBMBWYAHYJLTCPP-UHFFFAOYSA-N
MW257.14 g/mol
LogP2.78
Rot. Bonds1

About 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 67173843) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID67173843
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1c[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C15H20BNO2/c1-10-9-17-13-11(10)7-6-8-12(13)16-18-14(2,3)15(4,5)19-16/h6-9,17H,1-5H3
InChIKeyBMBWYAHYJLTCPP-UHFFFAOYSA-N
XLogP2.78
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 67173843) is 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Cc1c[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc12.
What is the InChIKey of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is BMBWYAHYJLTCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-10-9-17-13-11(10)7-6-8-12(13)16-18-14(2,3)15(4,5)19-16/h6-9,17H,1-5H3.
What are the key properties of 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 257.14 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 67173843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).