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

C16H11Br2NO2 — CID 57117105

IUPAC5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIInChI=1S/C16H11Br2NO2/c1-21-11-4-2-9(3-5-11)6-13-12-7-10(17)8-14(18)15(12)19-16(13)20/h2-8H,1H3,(H,19,20)
InChIKeyNDPOMAKONBCLNZ-UHFFFAOYSA-N
MW409.08 g/mol
LogP4.71
Rot. Bonds2

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

5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 57117105) has the molecular formula C16H11Br2NO2 and a molecular weight of 409.08 g/mol. Its IUPAC name is 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID57117105
Molecular FormulaC16H11Br2NO2
Molecular Weight409.08 g/mol
Exact Mass406.92
IUPAC Name5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIInChI=1S/C16H11Br2NO2/c1-21-11-4-2-9(3-5-11)6-13-12-7-10(17)8-14(18)15(12)19-16(13)20/h2-8H,1H3,(H,19,20)
InChIKeyNDPOMAKONBCLNZ-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57132554
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57053180
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 56984207
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 57229658
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
CID 57096944
3,5-bis[(4-methoxyphenyl)methylidene]pyrrolidine-2,4-dione
CID 2882053

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 57117105) is 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1.
What is the InChIKey of 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is NDPOMAKONBCLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO2/c1-21-11-4-2-9(3-5-11)6-13-12-7-10(17)8-14(18)15(12)19-16(13)20/h2-8H,1H3,(H,19,20).
What are the key properties of 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 409.08 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57117105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).