1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one

C24H33N2O2+ — CID 58058139

IUPAC1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one
SMILESCC[N+]1=C(/C=C2/N(CC(=O)CC3CCCC3)c3ccccc3C2(C)C)OCC1
InChIInChI=1S/C24H33N2O2/c1-4-25-13-14-28-23(25)16-22-24(2,3)20-11-7-8-12-21(20)26(22)17-19(27)15-18-9-5-6-10-18/h7-8,11-12,16,18H,4-6,9-10,13-15,17H2,1-3H3/q+1
InChIKeyHEQREKBTDXNYQE-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.28
Rot. Bonds6

About 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one

1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one (PubChem CID 58058139) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one
PubChem CID58058139
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Name1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one
SMILESCC[N+]1=C(/C=C2/N(CC(=O)CC3CCCC3)c3ccccc3C2(C)C)OCC1
InChIInChI=1S/C24H33N2O2/c1-4-25-13-14-28-23(25)16-22-24(2,3)20-11-7-8-12-21(20)26(22)17-19(27)15-18-9-5-6-10-18/h7-8,11-12,16,18H,4-6,9-10,13-15,17H2,1-3H3/q+1
InChIKeyHEQREKBTDXNYQE-UHFFFAOYSA-N
XLogP4.28
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.28
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 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one?
The IUPAC name of 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one (CID 58058139) is 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one.
What is the SMILES notation for 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one?
The canonical SMILES for 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one is CC[N+]1=C(/C=C2/N(CC(=O)CC3CCCC3)c3ccccc3C2(C)C)OCC1.
What is the InChIKey of 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one?
The InChIKey is HEQREKBTDXNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O2/c1-4-25-13-14-28-23(25)16-22-24(2,3)20-11-7-8-12-21(20)26(22)17-19(27)15-18-9-5-6-10-18/h7-8,11-12,16,18H,4-6,9-10,13-15,17H2,1-3H3/q+1.
What are the key properties of 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one?
1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one has a molecular weight of 381.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one is sourced from PubChem (CID 58058139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).