(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one

C21H14N2O3 — CID 126204727

IUPAC(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C21H14N2O3/c24-21-19(14-15-10-12-17(13-11-15)23(25)26)18-8-4-5-9-20(18)22(21)16-6-2-1-3-7-16/h1-14H/b19-14+
InChIKeyBJMMFSRPLKMHMD-XMHGGMMESA-N
MW342.35 g/mol
LogP4.81
Rot. Bonds3

About (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one

(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one (PubChem CID 126204727) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
PubChem CID126204727
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C21H14N2O3/c24-21-19(14-15-10-12-17(13-11-15)23(25)26)18-8-4-5-9-20(18)22(21)16-6-2-1-3-7-16/h1-14H/b19-14+
InChIKeyBJMMFSRPLKMHMD-XMHGGMMESA-N
XLogP4.81
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one
CID 13339488
3-benzylidene-1-(2-hydroxyphenyl)indol-2-one
CID 70160793
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214
6-nitro-1-phenylindole-2,3-dione
CID 2750946
(4E)-4-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-oxazolidin-2-one
CID 138858138
(3E)-3-[(5-methylfuran-2-yl)methylidene]-1-phenylindol-2-one
CID 964057
(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 42600725
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one?
The IUPAC name of (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one (CID 126204727) is (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one.
What is the SMILES notation for (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one?
The canonical SMILES for (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1c1ccccc1.
What is the InChIKey of (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one?
The InChIKey is BJMMFSRPLKMHMD-XMHGGMMESA-N. The full InChI is InChI=1S/C21H14N2O3/c24-21-19(14-15-10-12-17(13-11-15)23(25)26)18-8-4-5-9-20(18)22(21)16-6-2-1-3-7-16/h1-14H/b19-14+.
What are the key properties of (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one?
(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one has a molecular weight of 342.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 126204727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).