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

C23H17Br2NO2 — CID 57179639

IUPAC5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1cccc(OCc3ccccc3)c1)C(=O)N2
InChIInChI=1S/C23H17Br2NO2/c1-14-19(24)12-20(25)22-21(14)18(23(27)26-22)11-16-8-5-9-17(10-16)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyUONSHRCEYUMZNK-UHFFFAOYSA-N
MW499.20 g/mol
LogP6.59
Rot. Bonds4

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

5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 57179639) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID57179639
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1cccc(OCc3ccccc3)c1)C(=O)N2
InChIInChI=1S/C23H17Br2NO2/c1-14-19(24)12-20(25)22-21(14)18(23(27)26-22)11-16-8-5-9-17(10-16)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,26,27)
InChIKeyUONSHRCEYUMZNK-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 56.59
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-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57185404
5,7-dibromo-3-[(3-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57305680
5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57090983
5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5220602
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57021361
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7428367

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one (CID 57179639) is 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one is Cc1c(Br)cc(Br)c2c1C(=Cc1cccc(OCc3ccccc3)c1)C(=O)N2.
What is the InChIKey of 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is UONSHRCEYUMZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2NO2/c1-14-19(24)12-20(25)22-21(14)18(23(27)26-22)11-16-8-5-9-17(10-16)28-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 499.20 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57179639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).