(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one

C17H17BrN4O2 — CID 23426567

IUPAC(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)CC)c3cc(Br)ccc23)N1C
InChIInChI=1S/C17H17BrN4O2/c1-4-15(23)22-9-10(12-6-5-11(18)8-13(12)22)7-14-16(24)21(3)17(19)20(14)2/h5-9,19H,4H2,1-3H3/b14-7+,19-17-
InChIKeyMTTQYZQDRGRUTI-OBISYWBXSA-N
MW389.25 g/mol
LogP3.13
Rot. Bonds2

About (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one

(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one (PubChem CID 23426567) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
PubChem CID23426567
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)CC)c3cc(Br)ccc23)N1C
InChIInChI=1S/C17H17BrN4O2/c1-4-15(23)22-9-10(12-6-5-11(18)8-13(12)22)7-14-16(24)21(3)17(19)20(14)2/h5-9,19H,4H2,1-3H3/b14-7+,19-17-
InChIKeyMTTQYZQDRGRUTI-OBISYWBXSA-N
XLogP3.13
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.13
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-[(1-benzoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
CID 10021303
(5E)-1,3-dimethyl-5-[(1-propanoylindol-3-yl)methylidene]imidazolidine-2,4-dione
CID 139232133
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126147755
(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
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714332
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714290
7-bromo-3-(hydroxymethyl)-1-methylquinolin-4-one
CID 12807892
6-bromo-3-ethyl-1-methylindole
CID 115042453
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126152462
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The IUPAC name of (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one (CID 23426567) is (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one is [H]/N=C1\N(C)C(=O)/C(=C\c2cn(C(=O)CC)c3cc(Br)ccc23)N1C.
What is the InChIKey of (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
The InChIKey is MTTQYZQDRGRUTI-OBISYWBXSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-4-15(23)22-9-10(12-6-5-11(18)8-13(12)22)7-14-16(24)21(3)17(19)20(14)2/h5-9,19H,4H2,1-3H3/b14-7+,19-17-.
What are the key properties of (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one?
(5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one has a molecular weight of 389.25 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-bromo-1-propanoylindol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one is sourced from PubChem (CID 23426567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).