(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one

C18H10Br2N2O2S — CID 67559789

IUPAC(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(-c3ccsc3)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H10Br2N2O2S/c19-14-4-9(5-15(20)16(14)23)3-13-12-6-11(10-1-2-25-8-10)7-21-17(12)22-18(13)24/h1-8,23H,(H,21,22,24)/b13-3+
InChIKeyWZSMCINPCGIART-QLKAYGNNSA-N
MW478.17 g/mol
LogP5.53
Rot. Bonds2

About (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 67559789) has the molecular formula C18H10Br2N2O2S and a molecular weight of 478.17 g/mol. Its IUPAC name is (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID67559789
Molecular FormulaC18H10Br2N2O2S
Molecular Weight478.17 g/mol
Exact Mass475.88
IUPAC Name(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(-c3ccsc3)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H10Br2N2O2S/c19-14-4-9(5-15(20)16(14)23)3-13-12-6-11(10-1-2-25-8-10)7-21-17(12)22-18(13)24/h1-8,23H,(H,21,22,24)/b13-3+
InChIKeyWZSMCINPCGIART-QLKAYGNNSA-N
XLogP5.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one (CID 67559789) is (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one is O=C1Nc2ncc(-c3ccsc3)cc2/C1=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is WZSMCINPCGIART-QLKAYGNNSA-N. The full InChI is InChI=1S/C18H10Br2N2O2S/c19-14-4-9(5-15(20)16(14)23)3-13-12-6-11(10-1-2-25-8-10)7-21-17(12)22-18(13)24/h1-8,23H,(H,21,22,24)/b13-3+.
What are the key properties of (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one?
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 478.17 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 67559789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).