3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one

C20H13Br2NO2S — CID 77464267

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one
SMILESCN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C20H13Br2NO2S/c1-23-17-5-4-12(18-3-2-6-26-18)10-13(17)14(20(23)25)7-11-8-15(21)19(24)16(22)9-11/h2-10,24H,1H3
InChIKeyPEBUACJSXUAMEE-UHFFFAOYSA-N
MW491.20 g/mol
LogP6.16
Rot. Bonds2

About 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one

3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one (PubChem CID 77464267) has the molecular formula C20H13Br2NO2S and a molecular weight of 491.20 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one
PubChem CID77464267
Molecular FormulaC20H13Br2NO2S
Molecular Weight491.20 g/mol
Exact Mass488.90
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one
SMILESCN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C20H13Br2NO2S/c1-23-17-5-4-12(18-3-2-6-26-18)10-13(17)14(20(23)25)7-11-8-15(21)19(24)16(22)9-11/h2-10,24H,1H3
InChIKeyPEBUACJSXUAMEE-UHFFFAOYSA-N
XLogP6.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one (CID 77464267) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one is CN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)c2cc(-c3cccs3)ccc21.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one?
The InChIKey is PEBUACJSXUAMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2NO2S/c1-23-17-5-4-12(18-3-2-6-26-18)10-13(17)14(20(23)25)7-11-8-15(21)19(24)16(22)9-11/h2-10,24H,1H3.
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one has a molecular weight of 491.20 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methyl-5-thiophen-2-ylindol-2-one is sourced from PubChem (CID 77464267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).