6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine

C27H22Br2ClN5 — CID 158885811

IUPAC6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine
SMILESBrc1ccc2c(c1)CN=C2.Cc1cccc(-n2ncc3ccc(Br)cc32)n1.Cc1cccc(Cl)n1
InChIInChI=1S/C13H10BrN3.C8H6BrN.C6H6ClN/c1-9-3-2-4-13(16-9)17-12-7-11(14)6-5-10(12)8-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-5-3-2-4-6(7)8-5/h2-8H,1H3;1-4H,5H2;2-4H,1H3
InChIKeyJDPQFIVMOUHVNY-UHFFFAOYSA-N
MW611.77 g/mol
LogP7.92
Rot. Bonds1

About 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine

6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine (PubChem CID 158885811) has the molecular formula C27H22Br2ClN5 and a molecular weight of 611.77 g/mol. Its IUPAC name is 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine.

Molecular Properties

Compound Name6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine
PubChem CID158885811
Molecular FormulaC27H22Br2ClN5
Molecular Weight611.77 g/mol
Exact Mass608.99
IUPAC Name6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine
SMILESBrc1ccc2c(c1)CN=C2.Cc1cccc(-n2ncc3ccc(Br)cc32)n1.Cc1cccc(Cl)n1
InChIInChI=1S/C13H10BrN3.C8H6BrN.C6H6ClN/c1-9-3-2-4-13(16-9)17-12-7-11(14)6-5-10(12)8-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-5-3-2-4-6(7)8-5/h2-8H,1H3;1-4H,5H2;2-4H,1H3
InChIKeyJDPQFIVMOUHVNY-UHFFFAOYSA-N
XLogP7.92
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-5-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093259
4-Bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593608
5-Bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593629
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-4-chloro-3-methyl-1-pyridin-2-ylpyrazolo[3,4-b]quinoline
CID 22320245
9-bromo-1-chloro-N-[(1-methyl-1H-pyrazol-3-yl)methyl]benzo[c]-1,6-naphthyridin-6-amine
CID 59375673
8-Bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
CID 86702525
9-Bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
CID 86702527
10-Bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
CID 86702538
3-(4-(1H-Pyrazol-1-yl)benzyl)-6-bromo-4-chloro-N-ethyl-N-methylquinolin-2-amine
CID 86715593

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine?
The IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine (CID 158885811) is 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine.
What is the SMILES notation for 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine?
The canonical SMILES for 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine is Brc1ccc2c(c1)CN=C2.Cc1cccc(-n2ncc3ccc(Br)cc32)n1.Cc1cccc(Cl)n1.
What is the InChIKey of 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine?
The InChIKey is JDPQFIVMOUHVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3.C8H6BrN.C6H6ClN/c1-9-3-2-4-13(16-9)17-12-7-11(14)6-5-10(12)8-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-5-3-2-4-6(7)8-5/h2-8H,1H3;1-4H,5H2;2-4H,1H3.
What are the key properties of 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine?
6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine has a molecular weight of 611.77 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine is sourced from PubChem (CID 158885811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).