(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one

C22H14N4O3 — CID 135748227

IUPAC(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)/C(=C\c2ccco2)N=C1c1ccccc1
InChIInChI=1S/C22H14N4O3/c27-21-19(16-10-4-5-11-17(16)24-21)25-26-20(14-7-2-1-3-8-14)23-18(22(26)28)13-15-9-6-12-29-15/h1-13H,(H,24,25,27)/b18-13+
InChIKeyIXVTZZWMRHBMPI-QGOAFFKASA-N
MW382.38 g/mol
LogP3.27
Rot. Bonds3

About (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one

(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one (PubChem CID 135748227) has the molecular formula C22H14N4O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one
PubChem CID135748227
Molecular FormulaC22H14N4O3
Molecular Weight382.38 g/mol
Exact Mass382.11
IUPAC Name(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)/C(=C\c2ccco2)N=C1c1ccccc1
InChIInChI=1S/C22H14N4O3/c27-21-19(16-10-4-5-11-17(16)24-21)25-26-20(14-7-2-1-3-8-14)23-18(22(26)28)13-15-9-6-12-29-15/h1-13H,(H,24,25,27)/b18-13+
InChIKeyIXVTZZWMRHBMPI-QGOAFFKASA-N
XLogP3.27
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(3Z)-3-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]imino-5-methoxy-1H-indol-2-one
CID 135884148
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
2-(furan-2-ylmethylidene)-1H-indol-3-one
CID 677294
(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 135699223
4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135908700
(5Z)-5-(furan-2-ylmethylidene)-2,3-dimethyl-1-phenyl-1,2,4-triazin-6-one
CID 171977658
3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]imidazolidine-2,4-dione
CID 135956380
8-benzyl-2-(furan-2-ylmethylidene)-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-one
CID 175018278
(E)-3-[4-[[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]sulfamoyl]phenyl]prop-2-enoic acid
CID 6979120
(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
CID 135583473
5-[(2-bromophenyl)methylidene]-3-[(2-bromophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 3079704

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one (CID 135748227) is (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/N1C(=O)/C(=C\c2ccco2)N=C1c1ccccc1.
What is the InChIKey of (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one?
The InChIKey is IXVTZZWMRHBMPI-QGOAFFKASA-N. The full InChI is InChI=1S/C22H14N4O3/c27-21-19(16-10-4-5-11-17(16)24-21)25-26-20(14-7-2-1-3-8-14)23-18(22(26)28)13-15-9-6-12-29-15/h1-13H,(H,24,25,27)/b18-13+.
What are the key properties of (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one?
(3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one has a molecular weight of 382.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4E)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]imino-1H-indol-2-one is sourced from PubChem (CID 135748227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).