6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C36H42BBr2N3O4 — CID 162226182

IUPAC6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2cc[nH]c2c1.COCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H24BNO3.C11H12BrNO.C8H6BrN/c1-16(2)17(3,4)22-18(21-16)14-7-6-13-8-9-19(10-11-20-5)15(13)12-14;1-14-7-6-13-5-4-9-2-3-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h6-9,12H,10-11H2,1-5H3;2-5,8H,6-7H2,1H3;1-5,10H
InChIKeyZUUIHBOFRXVPMD-UHFFFAOYSA-N
MW751.37 g/mol
LogP8.57
Rot. Bonds7

About 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 162226182) has the molecular formula C36H42BBr2N3O4 and a molecular weight of 751.37 g/mol. Its IUPAC name is 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID162226182
Molecular FormulaC36H42BBr2N3O4
Molecular Weight751.37 g/mol
Exact Mass749.16
IUPAC Name6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESBrc1ccc2cc[nH]c2c1.COCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H24BNO3.C11H12BrNO.C8H6BrN/c1-16(2)17(3,4)22-18(21-16)14-7-6-13-8-9-19(10-11-20-5)15(13)12-14;1-14-7-6-13-5-4-9-2-3-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h6-9,12H,10-11H2,1-5H3;2-5,8H,6-7H2,1H3;1-5,10H
InChIKeyZUUIHBOFRXVPMD-UHFFFAOYSA-N
XLogP8.57
TPSA62.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.37
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 162226182) is 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Brc1ccc2cc[nH]c2c1.COCCn1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is ZUUIHBOFRXVPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3.C11H12BrNO.C8H6BrN/c1-16(2)17(3,4)22-18(21-16)14-7-6-13-8-9-19(10-11-20-5)15(13)12-14;1-14-7-6-13-5-4-9-2-3-10(12)8-11(9)13;9-7-2-1-6-3-4-10-8(6)5-7/h6-9,12H,10-11H2,1-5H3;2-5,8H,6-7H2,1H3;1-5,10H.
What are the key properties of 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 751.37 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 162226182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).