2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride

C16H20ClN3O — CID 159366954

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
SMILESCl.O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O.ClH/c20-15(9-12-10-19-7-5-11(12)6-8-19)16-13-3-1-2-4-14(13)17-18-16;/h1-4,11-12H,5-10H2,(H,17,18);1H/t12-;/m1./s1
InChIKeyHFLZAMXWSUKWTG-UTONKHPSSA-N
MW305.81 g/mol
LogP2.90
Rot. Bonds3

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride (PubChem CID 159366954) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
PubChem CID159366954
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
SMILESCl.O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIInChI=1S/C16H19N3O.ClH/c20-15(9-12-10-19-7-5-11(12)6-8-19)16-13-3-1-2-4-14(13)17-18-16;/h1-4,11-12H,5-10H2,(H,17,18);1H/t12-;/m1./s1
InChIKeyHFLZAMXWSUKWTG-UTONKHPSSA-N
XLogP2.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride with MolForge

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Related Compounds

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-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032
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-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
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-(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-[(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
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
CID 58578129
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
CID 123838269
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 58578103

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride (CID 159366954) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride is Cl.O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride?
The InChIKey is HFLZAMXWSUKWTG-UTONKHPSSA-N. The full InChI is InChI=1S/C16H19N3O.ClH/c20-15(9-12-10-19-7-5-11(12)6-8-19)16-13-3-1-2-4-14(13)17-18-16;/h1-4,11-12H,5-10H2,(H,17,18);1H/t12-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 159366954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).