N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride

C18H22ClN3O3 — CID 70075185

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride
SMILESCOc1ccc2c(C(=O)C(=O)N[C@@H]3CN4CCC3CC4)c[nH]c2c1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-24-12-2-3-13-14(9-19-15(13)8-12)17(22)18(23)20-16-10-21-6-4-11(16)5-7-21;/h2-3,8-9,11,16,19H,4-7,10H2,1H3,(H,20,23);1H/t16-;/m1./s1
InChIKeyLCBGVXATKNLSLX-PKLMIRHRSA-N
MW363.85 g/mol
LogP1.99
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride (PubChem CID 70075185) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride
PubChem CID70075185
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride
SMILESCOc1ccc2c(C(=O)C(=O)N[C@@H]3CN4CCC3CC4)c[nH]c2c1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-24-12-2-3-13-14(9-19-15(13)8-12)17(22)18(23)20-16-10-21-6-4-11(16)5-7-21;/h2-3,8-9,11,16,19H,4-7,10H2,1H3,(H,20,23);1H/t16-;/m1./s1
InChIKeyLCBGVXATKNLSLX-PKLMIRHRSA-N
XLogP1.99
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
(6-methoxy-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206512
2-(6-methoxy-1H-indol-3-yl)-N-(2-methylsulfonylethyl)-2-oxoacetamide
CID 45274893
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073342
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
2-morpholin-4-ylethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 44595123
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
2-(5-methoxy-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoacetamide
CID 113208505
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(5-cyano-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073352
2-(1H-indol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]-2-oxoacetamide
CID 7117325
6-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113206539
2-(5-methoxy-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208428

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride (CID 70075185) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride is COc1ccc2c(C(=O)C(=O)N[C@@H]3CN4CCC3CC4)c[nH]c2c1.Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride?
The InChIKey is LCBGVXATKNLSLX-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-24-12-2-3-13-14(9-19-15(13)8-12)17(22)18(23)20-16-10-21-6-4-11(16)5-7-21;/h2-3,8-9,11,16,19H,4-7,10H2,1H3,(H,20,23);1H/t16-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 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-(6-methoxy-1H-indol-3-yl)-2-oxoacetamide;hydrochloride is sourced from PubChem (CID 70075185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).