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

C14H16BNO2 — CID 67576470

IUPAC2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole
SMILESC=C1OB(c2cc3cccc(C)c3[nH]2)OC1(C)C
InChIInChI=1S/C14H16BNO2/c1-9-6-5-7-11-8-12(16-13(9)11)15-17-10(2)14(3,4)18-15/h5-8,16H,2H2,1,3-4H3
InChIKeyZBURFJHFALUEEQ-UHFFFAOYSA-N
MW241.10 g/mol
LogP2.51
Rot. Bonds1

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

2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole (PubChem CID 67576470) has the molecular formula C14H16BNO2 and a molecular weight of 241.10 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole.

Molecular Properties

Compound Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole
PubChem CID67576470
Molecular FormulaC14H16BNO2
Molecular Weight241.10 g/mol
Exact Mass241.13
IUPAC Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole
SMILESC=C1OB(c2cc3cccc(C)c3[nH]2)OC1(C)C
InChIInChI=1S/C14H16BNO2/c1-9-6-5-7-11-8-12(16-13(9)11)15-17-10(2)14(3,4)18-15/h5-8,16H,2H2,1,3-4H3
InChIKeyZBURFJHFALUEEQ-UHFFFAOYSA-N
XLogP2.51
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 52.51
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 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole?
The IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole (CID 67576470) is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole.
What is the SMILES notation for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole?
The canonical SMILES for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole is C=C1OB(c2cc3cccc(C)c3[nH]2)OC1(C)C.
What is the InChIKey of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole?
The InChIKey is ZBURFJHFALUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO2/c1-9-6-5-7-11-8-12(16-13(9)11)15-17-10(2)14(3,4)18-15/h5-8,16H,2H2,1,3-4H3.
What are the key properties of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole?
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole has a molecular weight of 241.10 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-7-methyl-1H-indole is sourced from PubChem (CID 67576470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).