1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one

C21H30N3O+ — CID 58058152

IUPAC1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one
SMILESCCC(=O)CN1/C(=C/C2=[N+](C)CCN2CC)C(C)(C)c2ccccc21
InChIInChI=1S/C21H30N3O/c1-6-16(25)15-24-18-11-9-8-10-17(18)21(3,4)19(24)14-20-22(5)12-13-23(20)7-2/h8-11,14H,6-7,12-13,15H2,1-5H3/q+1
InChIKeyZECPONAQNVMKNZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one

1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one (PubChem CID 58058152) has the molecular formula C21H30N3O+ and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one
PubChem CID58058152
Molecular FormulaC21H30N3O+
Molecular Weight340.49 g/mol
Exact Mass340.24
IUPAC Name1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one
SMILESCCC(=O)CN1/C(=C/C2=[N+](C)CCN2CC)C(C)(C)c2ccccc21
InChIInChI=1S/C21H30N3O/c1-6-16(25)15-24-18-11-9-8-10-17(18)21(3,4)19(24)14-20-22(5)12-13-23(20)7-2/h8-11,14H,6-7,12-13,15H2,1-5H3/q+1
InChIKeyZECPONAQNVMKNZ-UHFFFAOYSA-N
XLogP3.02
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.02
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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Related Compounds

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
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3-propylspiro[benzo[e]indole-1,1'-cyclohexane]
CID 58058160
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
CID 76689794
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
3,3-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
CID 51691258
2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58058253
N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
CID 177411732
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one?
The IUPAC name of 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one (CID 58058152) is 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one.
What is the SMILES notation for 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one?
The canonical SMILES for 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one is CCC(=O)CN1/C(=C/C2=[N+](C)CCN2CC)C(C)(C)c2ccccc21.
What is the InChIKey of 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one?
The InChIKey is ZECPONAQNVMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O/c1-6-16(25)15-24-18-11-9-8-10-17(18)21(3,4)19(24)14-20-22(5)12-13-23(20)7-2/h8-11,14H,6-7,12-13,15H2,1-5H3/q+1.
What are the key properties of 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one?
1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one has a molecular weight of 340.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]butan-2-one is sourced from PubChem (CID 58058152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).