(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one

C27H23N5O3 — CID 135884148

IUPAC(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=N/N1C(=O)C(=Cc3ccc(N(C)C)cc3)N=C1c1ccccc1)C(=O)N2
InChIInChI=1S/C27H23N5O3/c1-31(2)19-11-9-17(10-12-19)15-23-27(34)32(25(28-23)18-7-5-4-6-8-18)30-24-21-16-20(35-3)13-14-22(21)29-26(24)33/h4-16H,1-3H3,(H,29,30,33)
InChIKeyOQCAJJWLOKFFJX-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.75
Rot. Bonds5

About (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one

(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one (PubChem CID 135884148) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one
PubChem CID135884148
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=N/N1C(=O)C(=Cc3ccc(N(C)C)cc3)N=C1c1ccccc1)C(=O)N2
InChIInChI=1S/C27H23N5O3/c1-31(2)19-11-9-17(10-12-19)15-23-27(34)32(25(28-23)18-7-5-4-6-8-18)30-24-21-16-20(35-3)13-14-22(21)29-26(24)33/h4-16H,1-3H3,(H,29,30,33)
InChIKeyOQCAJJWLOKFFJX-UHFFFAOYSA-N
XLogP3.75
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one
CID 135436176
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
(5E)-3-[(E)-benzylideneamino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 177408964
(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one
CID 135748227
(5E)-2-benzoyl-5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 46935240
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137205917
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 156601529
2-[(Z)-(5-ethoxy-2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135455158

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one?
The IUPAC name of (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one (CID 135884148) is (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)/C(=N/N1C(=O)C(=Cc3ccc(N(C)C)cc3)N=C1c1ccccc1)C(=O)N2.
What is the InChIKey of (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one?
The InChIKey is OQCAJJWLOKFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-31(2)19-11-9-17(10-12-19)15-23-27(34)32(25(28-23)18-7-5-4-6-8-18)30-24-21-16-20(35-3)13-14-22(21)29-26(24)33/h4-16H,1-3H3,(H,29,30,33).
What are the key properties of (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one?
(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one has a molecular weight of 465.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 135884148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).