N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride

C18H21BrClN3O2 — CID 70073342

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
SMILESCl.Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O2.ClH/c1-21-9-14(13-8-12(19)2-3-16(13)21)17(23)18(24)20-15-10-22-6-4-11(15)5-7-22;/h2-3,8-9,11,15H,4-7,10H2,1H3,(H,20,24);1H/t15-;/m1./s1
InChIKeyNGBLXJROEGCTNP-XFULWGLBSA-N
MW426.74 g/mol
LogP2.76
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride (PubChem CID 70073342) has the molecular formula C18H21BrClN3O2 and a molecular weight of 426.74 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
PubChem CID70073342
Molecular FormulaC18H21BrClN3O2
Molecular Weight426.74 g/mol
Exact Mass425.05
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
SMILESCl.Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O2.ClH/c1-21-9-14(13-8-12(19)2-3-16(13)21)17(23)18(24)20-15-10-22-6-4-11(15)5-7-22;/h2-3,8-9,11,15H,4-7,10H2,1H3,(H,20,24);1H/t15-;/m1./s1
InChIKeyNGBLXJROEGCTNP-XFULWGLBSA-N
XLogP2.76
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(5-cyano-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073352
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-3-carboxamide
CID 14578824
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-[1-(cyclopropylmethyl)indol-3-yl]-2-oxoacetamide;hydrochloride
CID 70074579
(5-bromo-1-methylindol-3-yl)-cyclobutylmethanone
CID 82278845
(5-bromo-1-methylindol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 172654563
(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride
CID 70075185
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 91948621
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1,2-dimethylindole-3-carboxamide
CID 124753319
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromopyrazole-1-carboxamide
CID 21083535
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride (CID 70073342) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride is Cl.Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2cc(Br)ccc21.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride?
The InChIKey is NGBLXJROEGCTNP-XFULWGLBSA-N. The full InChI is InChI=1S/C18H20BrN3O2.ClH/c1-21-9-14(13-8-12(19)2-3-16(13)21)17(23)18(24)20-15-10-22-6-4-11(15)5-7-22;/h2-3,8-9,11,15H,4-7,10H2,1H3,(H,20,24);1H/t15-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride has a molecular weight of 426.74 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride is sourced from PubChem (CID 70073342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).