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

C22H24BBrN2O2 — CID 158543807

IUPAC4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C14H18BNO2.C8H6BrN/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;9-7-2-1-3-8-6(7)4-5-10-8/h5-9,16H,1-4H3;1-5,10H
InChIKeyHOVYGYQSXLNVIX-UHFFFAOYSA-N
MW439.16 g/mol
LogP5.40
Rot. Bonds1

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

4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 158543807) has the molecular formula C22H24BBrN2O2 and a molecular weight of 439.16 g/mol. Its IUPAC name is 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID158543807
Molecular FormulaC22H24BBrN2O2
Molecular Weight439.16 g/mol
Exact Mass438.11
IUPAC Name4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C14H18BNO2.C8H6BrN/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;9-7-2-1-3-8-6(7)4-5-10-8/h5-9,16H,1-4H3;1-5,10H
InChIKeyHOVYGYQSXLNVIX-UHFFFAOYSA-N
XLogP5.40
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.16
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

3-(4-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 10040854
5-bromo-3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indole
CID 10201214
6-bromo-3-[5-(6-bromo-1H-indol-3-yl)-1,4-dimethylpiperazin-2-yl]-1H-indole
CID 14467479
5-bromo-3-[(5-bromo-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 44556677
2-[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-2-(6-bromo-1H-indol-3-yl)ethanamine
CID 10254385
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 2734772
4-Bromo-3-methyl-1H-indole
CID 52987704
4-bromo-5-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 44533057
4-Bromogramine
CID 11054162
3-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196383
6-bromo-3-[5-(6-bromo-1H-indol-3-yl)piperazin-2-yl]-1H-indole
CID 495221
7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 11265016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 158543807) is 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Brc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.
What is the InChIKey of 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is HOVYGYQSXLNVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2.C8H6BrN/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;9-7-2-1-3-8-6(7)4-5-10-8/h5-9,16H,1-4H3;1-5,10H.
What are the key properties of 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 439.16 g/mol, XLogP of 5.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 158543807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).