(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

C16H11Br2NO3 — CID 1020385

IUPAC(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1O
InChIInChI=1S/C16H11Br2NO3/c1-22-14-6-8(5-12(18)15(14)20)4-11-10-7-9(17)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4-
InChIKeyJCQUWLWFRUEDCR-WCIBSUBMSA-N
MW425.08 g/mol
LogP4.42
Rot. Bonds2

About (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020385) has the molecular formula C16H11Br2NO3 and a molecular weight of 425.08 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020385
Molecular FormulaC16H11Br2NO3
Molecular Weight425.08 g/mol
Exact Mass422.91
IUPAC Name(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1O
InChIInChI=1S/C16H11Br2NO3/c1-22-14-6-8(5-12(18)15(14)20)4-11-10-7-9(17)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4-
InChIKeyJCQUWLWFRUEDCR-WCIBSUBMSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.08
LogP ≤ 54.42
H-Bond Donors ≤ 52
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 (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (CID 1020385) is (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1O.
What is the InChIKey of (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is JCQUWLWFRUEDCR-WCIBSUBMSA-N. The full InChI is InChI=1S/C16H11Br2NO3/c1-22-14-6-8(5-12(18)15(14)20)4-11-10-7-9(17)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4-.
What are the key properties of (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 425.08 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).