2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium

C23H32ClN2O+ — CID 58058244

IUPAC2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc(Cl)cc3C2(C)C)OCC1
InChIInChI=1S/C23H32ClN2O/c1-4-25-13-14-27-22(25)16-21-23(2,3)19-15-18(24)9-10-20(19)26(21)12-11-17-7-5-6-8-17/h9-10,15-17H,4-8,11-14H2,1-3H3/q+1
InChIKeyLOKIZZVAWSSVGB-UHFFFAOYSA-N
MW387.98 g/mol
LogP5.36
Rot. Bonds5

About 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium

2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 58058244) has the molecular formula C23H32ClN2O+ and a molecular weight of 387.98 g/mol. Its IUPAC name is 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID58058244
Molecular FormulaC23H32ClN2O+
Molecular Weight387.98 g/mol
Exact Mass387.22
IUPAC Name2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc(Cl)cc3C2(C)C)OCC1
InChIInChI=1S/C23H32ClN2O/c1-4-25-13-14-27-22(25)16-21-23(2,3)19-15-18(24)9-10-20(19)26(21)12-11-17-7-5-6-8-17/h9-10,15-17H,4-8,11-14H2,1-3H3/q+1
InChIKeyLOKIZZVAWSSVGB-UHFFFAOYSA-N
XLogP5.36
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058178
2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058159
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
2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 76689784
2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58058253
2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689803
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(2-cyclohexylethyl)-3,3,5-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-cyclohexylethyl)-3,3,5-trimethylindole
CID 173477054
9-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium
CID 21118386
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
CID 162292008
[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
CID 174087811

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium (CID 58058244) is 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is CC[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc(Cl)cc3C2(C)C)OCC1.
What is the InChIKey of 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is LOKIZZVAWSSVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN2O/c1-4-25-13-14-27-22(25)16-21-23(2,3)19-15-18(24)9-10-20(19)26(21)12-11-17-7-5-6-8-17/h9-10,15-17H,4-8,11-14H2,1-3H3/q+1.
What are the key properties of 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 387.98 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 58058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).