2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride

C17H22ClN3O3 — CID 119699459

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O3.ClH/c21-17(9-11-7-13-2-3-14(8-11)18-13)19-6-5-12-1-4-15(20(22)23)10-16(12)19;/h1,4,10-11,13-14,18H,2-3,5-9H2;1H
InChIKeyVPZISLNPYCQICS-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.83
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride (PubChem CID 119699459) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
PubChem CID119699459
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O3.ClH/c21-17(9-11-7-13-2-3-14(8-11)18-13)19-6-5-12-1-4-15(20(22)23)10-16(12)19;/h1,4,10-11,13-14,18H,2-3,5-9H2;1H
InChIKeyVPZISLNPYCQICS-UHFFFAOYSA-N
XLogP2.83
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-ethyl-2,3-dihydroindole-6-sulfonamide
CID 119802333
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 98374786
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75866642
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119699455
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride (CID 119699459) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride?
The InChIKey is VPZISLNPYCQICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/c21-17(9-11-7-13-2-3-14(8-11)18-13)19-6-5-12-1-4-15(20(22)23)10-16(12)19;/h1,4,10-11,13-14,18H,2-3,5-9H2;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119699459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).