2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone

C17H20BrN3O2 — CID 58578081

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone
SMILESCOc1ccc2[nH]nc(C(=O)C[C@H]3CN4CCC3CC4)c2c1Br
InChIInChI=1S/C17H20BrN3O2/c1-23-14-3-2-12-15(16(14)18)17(20-19-12)13(22)8-11-9-21-6-4-10(11)5-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVPVQVCGSJNPTLH-NSHDSACASA-N
MW378.27 g/mol
LogP3.25
Rot. Bonds4

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone (PubChem CID 58578081) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone
PubChem CID58578081
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone
SMILESCOc1ccc2[nH]nc(C(=O)C[C@H]3CN4CCC3CC4)c2c1Br
InChIInChI=1S/C17H20BrN3O2/c1-23-14-3-2-12-15(16(14)18)17(20-19-12)13(22)8-11-9-21-6-4-10(11)5-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyVPVQVCGSJNPTLH-NSHDSACASA-N
XLogP3.25
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone with MolForge

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 58578103
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
CID 58578129
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
CID 160778490
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone (CID 58578081) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone is COc1ccc2[nH]nc(C(=O)C[C@H]3CN4CCC3CC4)c2c1Br.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone?
The InChIKey is VPVQVCGSJNPTLH-NSHDSACASA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-23-14-3-2-12-15(16(14)18)17(20-19-12)13(22)8-11-9-21-6-4-10(11)5-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone has a molecular weight of 378.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 58578081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).