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

C13H13BBrNO2 — CID 67576474

IUPAC7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESC=C1OB(c2cc3cccc(Br)c3[nH]2)OC1(C)C
InChIInChI=1S/C13H13BBrNO2/c1-8-13(2,3)18-14(17-8)11-7-9-5-4-6-10(15)12(9)16-11/h4-7,16H,1H2,2-3H3
InChIKeyHMPCTDKJOYDXQH-UHFFFAOYSA-N
MW305.97 g/mol
LogP2.96
Rot. Bonds1

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

7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 67576474) has the molecular formula C13H13BBrNO2 and a molecular weight of 305.97 g/mol. Its IUPAC name is 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID67576474
Molecular FormulaC13H13BBrNO2
Molecular Weight305.97 g/mol
Exact Mass305.02
IUPAC Name7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESC=C1OB(c2cc3cccc(Br)c3[nH]2)OC1(C)C
InChIInChI=1S/C13H13BBrNO2/c1-8-13(2,3)18-14(17-8)11-7-9-5-4-6-10(15)12(9)16-11/h4-7,16H,1H2,2-3H3
InChIKeyHMPCTDKJOYDXQH-UHFFFAOYSA-N
XLogP2.96
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.97
LogP ≤ 52.96
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 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 67576474) is 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole is C=C1OB(c2cc3cccc(Br)c3[nH]2)OC1(C)C.
What is the InChIKey of 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is HMPCTDKJOYDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BBrNO2/c1-8-13(2,3)18-14(17-8)11-7-9-5-4-6-10(15)12(9)16-11/h4-7,16H,1H2,2-3H3.
What are the key properties of 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole?
7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 305.97 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 67576474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).