N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride

C17H22ClN3O — CID 70695517

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1
InChIKeyLVFGQYFAODDAFU-XFULWGLBSA-N
MW319.84 g/mol
LogP2.42
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride (PubChem CID 70695517) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride
PubChem CID70695517
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1
InChIKeyLVFGQYFAODDAFU-XFULWGLBSA-N
XLogP2.42
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride (CID 70695517) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride is Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride?
The InChIKey is LVFGQYFAODDAFU-XFULWGLBSA-N. The full InChI is InChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride has a molecular weight of 319.84 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methylindole-3-carboxamide;hydrochloride is sourced from PubChem (CID 70695517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).