2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid

C17H20ClN3O3 — CID 158851396

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Cl)cc12.O=CO
InChIInChI=1S/C16H18ClN3O.CH2O2/c17-12-1-2-14-13(8-12)16(19-18-14)15(21)7-11-9-20-5-3-10(11)4-6-20;2-1-3/h1-2,8,10-11H,3-7,9H2,(H,18,19);1H,(H,2,3)/t11-;/m0./s1
InChIKeyIZMMFYRYHDXHGP-MERQFXBCSA-N
MW349.82 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid (PubChem CID 158851396) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
PubChem CID158851396
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Cl)cc12.O=CO
InChIInChI=1S/C16H18ClN3O.CH2O2/c17-12-1-2-14-13(8-12)16(19-18-14)15(21)7-11-9-20-5-3-10(11)4-6-20;2-1-3/h1-2,8,10-11H,3-7,9H2,(H,18,19);1H,(H,2,3)/t11-;/m0./s1
InChIKeyIZMMFYRYHDXHGP-MERQFXBCSA-N
XLogP2.83
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
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-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]ethanone;formic acid
CID 161315198
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-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
CID 160778490
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
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-[(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-(5-chloro-1H-indazol-3-yl)ethanone;formic acid?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid (CID 158851396) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid is O=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2ccc(Cl)cc12.O=CO.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid?
The InChIKey is IZMMFYRYHDXHGP-MERQFXBCSA-N. The full InChI is InChI=1S/C16H18ClN3O.CH2O2/c17-12-1-2-14-13(8-12)16(19-18-14)15(21)7-11-9-20-5-3-10(11)4-6-20;2-1-3/h1-2,8,10-11H,3-7,9H2,(H,18,19);1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid has a molecular weight of 349.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 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-(5-chloro-1H-indazol-3-yl)ethanone;formic acid is sourced from PubChem (CID 158851396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).