(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone

C17H20N3O2+ — CID 122616488

IUPAC(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone
SMILESC[n+]1ccn(C(=O)N2CC3(CCOCC3)c3ccccc32)c1
InChIInChI=1S/C17H20N3O2/c1-18-8-9-19(13-18)16(21)20-12-17(6-10-22-11-7-17)14-4-2-3-5-15(14)20/h2-5,8-9,13H,6-7,10-12H2,1H3/q+1
InChIKeyMVTKMMUNOKHAGO-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.85
Rot. Bonds

About (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone

(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone (PubChem CID 122616488) has the molecular formula C17H20N3O2+ and a molecular weight of 298.37 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone
PubChem CID122616488
Molecular FormulaC17H20N3O2+
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone
SMILESC[n+]1ccn(C(=O)N2CC3(CCOCC3)c3ccccc32)c1
InChIInChI=1S/C17H20N3O2/c1-18-8-9-19(13-18)16(21)20-12-17(6-10-22-11-7-17)14-4-2-3-5-15(14)20/h2-5,8-9,13H,6-7,10-12H2,1H3/q+1
InChIKeyMVTKMMUNOKHAGO-UHFFFAOYSA-N
XLogP1.85
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone (CID 122616488) is (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone is C[n+]1ccn(C(=O)N2CC3(CCOCC3)c3ccccc32)c1.
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone?
The InChIKey is MVTKMMUNOKHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O2/c1-18-8-9-19(13-18)16(21)20-12-17(6-10-22-11-7-17)14-4-2-3-5-15(14)20/h2-5,8-9,13H,6-7,10-12H2,1H3/q+1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone?
(3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone has a molecular weight of 298.37 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-spiro[2H-indole-3,4'-oxane]-1-ylmethanone is sourced from PubChem (CID 122616488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).