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

C16H12BrNO3 — CID 703622

IUPAC(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1O
InChIInChI=1S/C16H12BrNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-
InChIKeyACQNIYHLRRXEAY-SDQBBNPISA-N
MW346.18 g/mol
LogP3.66
Rot. Bonds2

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

(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 703622) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID703622
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1O
InChIInChI=1S/C16H12BrNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-
InChIKeyACQNIYHLRRXEAY-SDQBBNPISA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.66
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-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one (CID 703622) is (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1O.
What is the InChIKey of (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is ACQNIYHLRRXEAY-SDQBBNPISA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-8-10(17)3-4-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-.
What are the key properties of (3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 346.18 g/mol, XLogP of 3.66, 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-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 703622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).