(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one

C17H24N3O+ — CID 2533731

IUPAC(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2
InChIInChI=1S/C17H24N3O/c1-14(20-11-8-18(9-12-20)10-13-20)17(21)19-7-6-15-4-2-3-5-16(15)19/h2-5,14H,6-13H2,1H3/q+1/t14-/m0/s1
InChIKeyQGUPMVNGNLJFQN-AWEZNQCLSA-N
MW286.40 g/mol
LogP1.11
Rot. Bonds2

About (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 2533731) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID2533731
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2
InChIInChI=1S/C17H24N3O/c1-14(20-11-8-18(9-12-20)10-13-20)17(21)19-7-6-15-4-2-3-5-16(15)19/h2-5,14H,6-13H2,1H3/q+1/t14-/m0/s1
InChIKeyQGUPMVNGNLJFQN-AWEZNQCLSA-N
XLogP1.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 20806588
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CID 134943813
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
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CID 20930646
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methylurea
CID 46383472
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-2-phenylpentan-1-one
CID 135054054
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
benzhydryl-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]azanium
CID 9105990
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 2533731) is (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2.
What is the InChIKey of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is QGUPMVNGNLJFQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N3O/c1-14(20-11-8-18(9-12-20)10-13-20)17(21)19-7-6-15-4-2-3-5-16(15)19/h2-5,14H,6-13H2,1H3/q+1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 286.40 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 2533731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).