2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole

C43H38Br4N8 — CID 159151668

IUPAC2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole
SMILESBrc1ccc2c(c1)CN=C2.CCc1cccc(-n2cc3ccc(Br)cc3n2)n1.CCc1cccc(-n2ncc3ccc(Br)cc32)n1.CCc1cccc(Br)n1
InChIInChI=1S/2C14H12BrN3.C8H6BrN.C7H8BrN/c1-2-12-4-3-5-14(16-12)18-9-10-6-7-11(15)8-13(10)17-18;1-2-12-4-3-5-14(17-12)18-13-8-11(15)7-6-10(13)9-16-18;9-8-2-1-6-4-10-5-7(6)3-8;1-2-6-4-3-5-7(8)9-6/h2*3-9H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3
InChIKeyKJJJRGCURKZQDH-UHFFFAOYSA-N
MW986.45 g/mol
LogP12.28
Rot. Bonds5

About 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole

2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole (PubChem CID 159151668) has the molecular formula C43H38Br4N8 and a molecular weight of 986.45 g/mol. Its IUPAC name is 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole.

Molecular Properties

Compound Name2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole
PubChem CID159151668
Molecular FormulaC43H38Br4N8
Molecular Weight986.45 g/mol
Exact Mass982.00
IUPAC Name2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole
SMILESBrc1ccc2c(c1)CN=C2.CCc1cccc(-n2cc3ccc(Br)cc3n2)n1.CCc1cccc(-n2ncc3ccc(Br)cc32)n1.CCc1cccc(Br)n1
InChIInChI=1S/2C14H12BrN3.C8H6BrN.C7H8BrN/c1-2-12-4-3-5-14(16-12)18-9-10-6-7-11(15)8-13(10)17-18;1-2-12-4-3-5-14(17-12)18-13-8-11(15)7-6-10(13)9-16-18;9-8-2-1-6-4-10-5-7(6)3-8;1-2-6-4-3-5-7(8)9-6/h2*3-9H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3
InChIKeyKJJJRGCURKZQDH-UHFFFAOYSA-N
XLogP12.28
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.45
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-9-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]carbazole
CID 172444616
6-bromo-1H-isoindole;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
CID 157525699
(4-Bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
CID 158792863
6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine
CID 161484346
6-Bromo-2-(6-methyl-2-pyridinyl)-2H-indazole
CID 118663766
6-Bromo-2-(6-ethyl-2-pyridinyl)-2h-indazole
CID 118663884
6-Bromo-2-(6-methyl-2-pyridinyl)-2H-indazole-4-carbonitrile
CID 118664308
6-Bromo-4-ethyl-1-(6-methyl-2-pyridinyl)indazole
CID 130231728
6-Bromo-4-ethyl-2-(6-methyl-2-pyridinyl)indazole
CID 130231730
7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline
CID 142341227
6-Bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;ethane
CID 145002747
7-bromo-1-[(4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline
CID 155373002

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole?
The IUPAC name of 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole (CID 159151668) is 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole.
What is the SMILES notation for 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole?
The canonical SMILES for 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole is Brc1ccc2c(c1)CN=C2.CCc1cccc(-n2cc3ccc(Br)cc3n2)n1.CCc1cccc(-n2ncc3ccc(Br)cc32)n1.CCc1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole?
The InChIKey is KJJJRGCURKZQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12BrN3.C8H6BrN.C7H8BrN/c1-2-12-4-3-5-14(16-12)18-9-10-6-7-11(15)8-13(10)17-18;1-2-12-4-3-5-14(17-12)18-13-8-11(15)7-6-10(13)9-16-18;9-8-2-1-6-4-10-5-7(6)3-8;1-2-6-4-3-5-7(8)9-6/h2*3-9H,2H2,1H3;1-4H,5H2;3-5H,2H2,1H3.
What are the key properties of 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole?
2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole has a molecular weight of 986.45 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethylpyridine;6-bromo-1-(6-ethyl-2-pyridinyl)indazole;6-bromo-2-(6-ethyl-2-pyridinyl)indazole;6-bromo-1H-isoindole is sourced from PubChem (CID 159151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).