2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone

C22H23N3O — CID 58416573

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H23N3O/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-12-17(6-7-20(19)23-24-22)15-4-2-1-3-5-15/h1-7,12,16,18H,8-11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyRYPKAWOAIWDQIM-GOSISDBHSA-N
MW345.45 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone (PubChem CID 58416573) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
PubChem CID58416573
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H23N3O/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-12-17(6-7-20(19)23-24-22)15-4-2-1-3-5-15/h1-7,12,16,18H,8-11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyRYPKAWOAIWDQIM-GOSISDBHSA-N
XLogP4.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone (CID 58416573) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone?
The InChIKey is RYPKAWOAIWDQIM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-12-17(6-7-20(19)23-24-22)15-4-2-1-3-5-15/h1-7,12,16,18H,8-11,13-14H2,(H,23,24)/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone has a molecular weight of 345.45 g/mol, XLogP of 4.14, 4 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-(5-phenyl-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 58416573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).