2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid

C21H23N3O3S — CID 123838269

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(-c3cccs3)ccc12.O=CO
InChIInChI=1S/C20H21N3OS.CH2O2/c24-18(11-15-12-23-7-5-13(15)6-8-23)20-16-4-3-14(10-17(16)21-22-20)19-2-1-9-25-19;2-1-3/h1-4,9-10,13,15H,5-8,11-12H2,(H,21,22);1H,(H,2,3)/t15-;/m1./s1
InChIKeyBQBXOTONFLPCNU-XFULWGLBSA-N
MW397.50 g/mol
LogP3.91
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid (PubChem CID 123838269) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
PubChem CID123838269
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(-c3cccs3)ccc12.O=CO
InChIInChI=1S/C20H21N3OS.CH2O2/c24-18(11-15-12-23-7-5-13(15)6-8-23)20-16-4-3-14(10-17(16)21-22-20)19-2-1-9-25-19;2-1-3/h1-4,9-10,13,15H,5-8,11-12H2,(H,21,22);1H,(H,2,3)/t15-;/m1./s1
InChIKeyBQBXOTONFLPCNU-XFULWGLBSA-N
XLogP3.91
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546
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
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
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-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]ethanone;formic acid
CID 161315198
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-pent-1-ynyl-1H-indazol-3-yl)ethanone
CID 58578129
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid (CID 123838269) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid is O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2cc(-c3cccs3)ccc12.O=CO.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid?
The InChIKey is BQBXOTONFLPCNU-XFULWGLBSA-N. The full InChI is InChI=1S/C20H21N3OS.CH2O2/c24-18(11-15-12-23-7-5-13(15)6-8-23)20-16-4-3-14(10-17(16)21-22-20)19-2-1-9-25-19;2-1-3/h1-4,9-10,13,15H,5-8,11-12H2,(H,21,22);1H,(H,2,3)/t15-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid has a molecular weight of 397.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid is sourced from PubChem (CID 123838269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).