5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one

C15H7Br2ClN2O3 — CID 57229658

IUPAC5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H7Br2ClN2O3/c16-8-5-9-10(15(21)19-14(9)11(17)6-8)3-7-1-2-12(18)13(4-7)20(22)23/h1-6H,(H,19,21)
InChIKeyVWERYXTVVDENQQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.27
Rot. Bonds2

About 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one

5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one (PubChem CID 57229658) has the molecular formula C15H7Br2ClN2O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
PubChem CID57229658
Molecular FormulaC15H7Br2ClN2O3
Molecular Weight458.49 g/mol
Exact Mass455.85
IUPAC Name5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H7Br2ClN2O3/c16-8-5-9-10(15(21)19-14(9)11(17)6-8)3-7-1-2-12(18)13(4-7)20(22)23/h1-6H,(H,19,21)
InChIKeyVWERYXTVVDENQQ-UHFFFAOYSA-N
XLogP5.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
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

(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57117105
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57053180
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57021361
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
CID 57096944

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one (CID 57229658) is 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one is O=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one?
The InChIKey is VWERYXTVVDENQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2ClN2O3/c16-8-5-9-10(15(21)19-14(9)11(17)6-8)3-7-1-2-12(18)13(4-7)20(22)23/h1-6H,(H,19,21).
What are the key properties of 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one has a molecular weight of 458.49 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57229658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).