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

C25H30ClN2O+ — CID 58058159

IUPAC2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCCN1/C(=C/C2=[N+](CC)CCO2)C(C)(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H30ClN2O/c1-4-13-28-22-12-11-20(26)16-21(22)25(3,18-19-9-7-6-8-10-19)23(28)17-24-27(5-2)14-15-29-24/h6-12,16-17H,4-5,13-15,18H2,1-3H3/q+1
InChIKeyIMBIGCHMCOLAQM-UHFFFAOYSA-N
MW409.98 g/mol
LogP5.42
Rot. Bonds6

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

2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 58058159) has the molecular formula C25H30ClN2O+ and a molecular weight of 409.98 g/mol. Its IUPAC name is 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID58058159
Molecular FormulaC25H30ClN2O+
Molecular Weight409.98 g/mol
Exact Mass409.20
IUPAC Name2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCCN1/C(=C/C2=[N+](CC)CCO2)C(C)(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H30ClN2O/c1-4-13-28-22-12-11-20(26)16-21(22)25(3,18-19-9-7-6-8-10-19)23(28)17-24-27(5-2)14-15-29-24/h6-12,16-17H,4-5,13-15,18H2,1-3H3/q+1
InChIKeyIMBIGCHMCOLAQM-UHFFFAOYSA-N
XLogP5.42
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.98
LogP ≤ 55.42
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)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058244
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
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-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 72533045
(2Z)-3-benzyl-1-ethyl-2-ethylidene-5-methoxy-3-methylindole;methanamine
CID 143624546
2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium
CID 72531113
5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
CID 143332433
[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 118731725
5-chloro-3-hydroxy-1-propyl-3-(pyridazin-4-ylmethyl)indol-2-one
CID 122655187
2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile
CID 102478900

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 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) is 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is CCCN1/C(=C/C2=[N+](CC)CCO2)C(C)(Cc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is IMBIGCHMCOLAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN2O/c1-4-13-28-22-12-11-20(26)16-21(22)25(3,18-19-9-7-6-8-10-19)23(28)17-24-27(5-2)14-15-29-24/h6-12,16-17H,4-5,13-15,18H2,1-3H3/q+1.
What are the key properties of 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 409.98 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 58058159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).