[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide

C31H32BrN3O4 — CID 46842408

IUPAC[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
SMILESO=C1Cc2cc(C(=O)C[N+]34CCC(CC3)[C@@H](OC(=O)C(Nc3ccccc3)c3ccccc3)C4)ccc2N1.[Br-]
InChIInChI=1S/C31H31N3O4.BrH/c35-27(23-11-12-26-24(17-23)18-29(36)33-26)19-34-15-13-21(14-16-34)28(20-34)38-31(37)30(22-7-3-1-4-8-22)32-25-9-5-2-6-10-25;/h1-12,17,21,28,30,32H,13-16,18-20H2;1H/t21?,28-,30?,34?;/m0./s1
InChIKeyVOJCDVAKSMUITF-HPEWGJSUSA-N
MW590.52 g/mol
LogP1.37
Rot. Bonds8

About [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide

[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide (PubChem CID 46842408) has the molecular formula C31H32BrN3O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
PubChem CID46842408
Molecular FormulaC31H32BrN3O4
Molecular Weight590.52 g/mol
Exact Mass589.16
IUPAC Name[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
SMILESO=C1Cc2cc(C(=O)C[N+]34CCC(CC3)[C@@H](OC(=O)C(Nc3ccccc3)c3ccccc3)C4)ccc2N1.[Br-]
InChIInChI=1S/C31H31N3O4.BrH/c35-27(23-11-12-26-24(17-23)18-29(36)33-26)19-34-15-13-21(14-16-34)28(20-34)38-31(37)30(22-7-3-1-4-8-22)32-25-9-5-2-6-10-25;/h1-12,17,21,28,30,32H,13-16,18-20H2;1H/t21?,28-,30?,34?;/m0./s1
InChIKeyVOJCDVAKSMUITF-HPEWGJSUSA-N
XLogP1.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The IUPAC name of [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide (CID 46842408) is [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The canonical SMILES for [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide is O=C1Cc2cc(C(=O)C[N+]34CCC(CC3)[C@@H](OC(=O)C(Nc3ccccc3)c3ccccc3)C4)ccc2N1.[Br-].
What is the InChIKey of [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
The InChIKey is VOJCDVAKSMUITF-HPEWGJSUSA-N. The full InChI is InChI=1S/C31H31N3O4.BrH/c35-27(23-11-12-26-24(17-23)18-29(36)33-26)19-34-15-13-21(14-16-34)28(20-34)38-31(37)30(22-7-3-1-4-8-22)32-25-9-5-2-6-10-25;/h1-12,17,21,28,30,32H,13-16,18-20H2;1H/t21?,28-,30?,34?;/m0./s1.
What are the key properties of [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide?
[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide has a molecular weight of 590.52 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide is sourced from PubChem (CID 46842408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).