(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one

C21H18N4O2 — CID 10021303

IUPAC(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)c3ccccc3)c3ccccc23)N1C
InChIInChI=1S/C21H18N4O2/c1-23-18(20(27)24(2)21(23)22)12-15-13-25(17-11-7-6-10-16(15)17)19(26)14-8-4-3-5-9-14/h3-13,22H,1-2H3/b18-12+,22-21-
InChIKeyLBXRTPHBMAHGIY-WBCKRXDOSA-N
MW358.40 g/mol
LogP3.01
Rot. Bonds2

About (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one

(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one (PubChem CID 10021303) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
PubChem CID10021303
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)c3ccccc3)c3ccccc23)N1C
InChIInChI=1S/C21H18N4O2/c1-23-18(20(27)24(2)21(23)22)12-15-13-25(17-11-7-6-10-16(15)17)19(26)14-8-4-3-5-9-14/h3-13,22H,1-2H3/b18-12+,22-21-
InChIKeyLBXRTPHBMAHGIY-WBCKRXDOSA-N
XLogP3.01
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
CID 23426567
(5E)-1,3-dimethyl-5-[(1-propanoylindol-3-yl)methylidene]imidazolidine-2,4-dione
CID 139232133
[3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]-phenylmethanone
CID 14613421
(5E)-1,3-diethyl-5-[(1-ethylindol-3-yl)methylidene]-2-iminoimidazolidin-4-one
CID 10041061
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
CID 91690489
[3-(aminomethyl)indol-1-yl]-phenylmethanone;hydrochloride
CID 12504715
methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
1-benzoylindole-4-carbaldehyde
CID 18973532
1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one (CID 10021303) is (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one is [H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)c3ccccc3)c3ccccc23)N1C.
What is the InChIKey of (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The InChIKey is LBXRTPHBMAHGIY-WBCKRXDOSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-23-18(20(27)24(2)21(23)22)12-15-13-25(17-11-7-6-10-16(15)17)19(26)14-8-4-3-5-9-14/h3-13,22H,1-2H3/b18-12+,22-21-.
What are the key properties of (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
(5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one is sourced from PubChem (CID 10021303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).