1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one

C15H20BNO3 — CID 71743278

IUPAC1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11/h6-7,9H,8H2,1-5H3
InChIKeyBGKJVMWTJWQCQJ-UHFFFAOYSA-N
MW273.14 g/mol
LogP1.50
Rot. Bonds1

About 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one

1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one (PubChem CID 71743278) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
PubChem CID71743278
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11/h6-7,9H,8H2,1-5H3
InChIKeyBGKJVMWTJWQCQJ-UHFFFAOYSA-N
XLogP1.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.50
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-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The IUPAC name of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one (CID 71743278) is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one.
What is the SMILES notation for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The canonical SMILES for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one is CN1C(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
The InChIKey is BGKJVMWTJWQCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-8-13(18)17(5)12(10)9-11/h6-7,9H,8H2,1-5H3.
What are the key properties of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one?
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one has a molecular weight of 273.14 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one is sourced from PubChem (CID 71743278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).