[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium

C20H24N3O2+ — CID 10292759

IUPAC[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCc1cc(C)c(/C=C2\C(=O)N(C(=O)C[N+](C)(C)C)c3ccccc32)[nH]1
InChIInChI=1S/C20H23N3O2/c1-13-10-14(2)21-17(13)11-16-15-8-6-7-9-18(15)22(20(16)25)19(24)12-23(3,4)5/h6-11H,12H2,1-5H3/p+1
InChIKeyDZPQMMQIBQGVEN-UHFFFAOYSA-O
MW338.43 g/mol
LogP2.75
Rot. Bonds3

About [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium

[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 10292759) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
PubChem CID10292759
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCc1cc(C)c(/C=C2\C(=O)N(C(=O)C[N+](C)(C)C)c3ccccc32)[nH]1
InChIInChI=1S/C20H23N3O2/c1-13-10-14(2)21-17(13)11-16-15-8-6-7-9-18(15)22(20(16)25)19(24)12-23(3,4)5/h6-11H,12H2,1-5H3/p+1
InChIKeyDZPQMMQIBQGVEN-UHFFFAOYSA-O
XLogP2.75
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
CID 91046180
2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 90816731
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
CID 71003426
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 72651038
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
CID 175970224
(4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate
CID 71000677
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
CID 11638882
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71003685
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide
CID 170781789
[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate
CID 89177674
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524
1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one
CID 66986486

Frequently Asked Questions

What is the IUPAC name of [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium (CID 10292759) is [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium is Cc1cc(C)c(/C=C2\C(=O)N(C(=O)C[N+](C)(C)C)c3ccccc32)[nH]1.
What is the InChIKey of [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium?
The InChIKey is DZPQMMQIBQGVEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2/c1-13-10-14(2)21-17(13)11-16-15-8-6-7-9-18(15)22(20(16)25)19(24)12-23(3,4)5/h6-11H,12H2,1-5H3/p+1.
What are the key properties of [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium?
[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 338.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 10292759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).