4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C34H34BBrCl2N4O2 — CID 162211468

About 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 162211468) has the molecular formula C34H34BBrCl2N4O2 and a molecular weight of 692.29 g/mol. Its IUPAC name is 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 162211468
• Molecular Formula: C34H34BBrCl2N4O2
• Molecular Weight: 692.29 g/mol
• Exact Mass: 690.13
• IUPAC Name: 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: Clc1cc(Br)ccn1.Cn1cc(-c2ccnc(Cl)c2)c2ccccc21.Cn1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21
• InChI: InChI=1S/C15H20BNO2.C14H11ClN2.C5H3BrClN/c1-14(2)15(3,4)19-16(18-14)12-10-17(5)13-9-7-6-8-11(12)13;1-17-9-12(10-6-7-16-14(15)8-10)11-4-2-3-5-13(11)17;6-4-1-2-8-5(7)3-4/h6-10H,1-5H3;2-9H,1H3;1-3H
• InChIKey: ZSWZMTUZJRHCNZ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.29
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 162211468) is 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Clc1cc(Br)ccn1.Cn1cc(-c2ccnc(Cl)c2)c2ccccc21.Cn1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21.

What is the InChIKey of 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is ZSWZMTUZJRHCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2.C14H11ClN2.C5H3BrClN/c1-14(2)15(3,4)19-16(18-14)12-10-17(5)13-9-7-6-8-11(12)13;1-17-9-12(10-6-7-16-14(15)8-10)11-4-2-3-5-13(11)17;6-4-1-2-8-5(7)3-4/h6-10H,1-5H3;2-9H,1H3;1-3H.

What are the key properties of 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 692.29 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 162211468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).