4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C25H17N3O4 — CID 3835932

IUPAC4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H17N3O4/c29-25-21(26-24(32-25)17-8-2-1-3-9-17)14-19-16-27(23-13-7-5-11-20(19)23)15-18-10-4-6-12-22(18)28(30)31/h1-14,16H,15H2
InChIKeyZGDIJCAZLRHTSZ-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.94
Rot. Bonds5

About 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3835932) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID3835932
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H17N3O4/c29-25-21(26-24(32-25)17-8-2-1-3-9-17)14-19-16-27(23-13-7-5-11-20(19)23)15-18-10-4-6-12-22(18)28(30)31/h1-14,16H,15H2
InChIKeyZGDIJCAZLRHTSZ-UHFFFAOYSA-N
XLogP4.94
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 56688651
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 3835932) is 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ZGDIJCAZLRHTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-25-21(26-24(32-25)17-8-2-1-3-9-17)14-19-16-27(23-13-7-5-11-20(19)23)15-18-10-4-6-12-22(18)28(30)31/h1-14,16H,15H2.
What are the key properties of 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 423.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3835932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).