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

C16H11BrClNO3 — CID 6091635

IUPAC(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(Br)c1O
InChIInChI=1S/C16H11BrClNO3/c1-22-14-6-8(5-12(17)15(14)20)4-11-10-7-9(18)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4+
InChIKeyCHLACSNNPFOGIL-NYYWCZLTSA-N
MW380.63 g/mol
LogP4.31
Rot. Bonds2

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

(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 6091635) has the molecular formula C16H11BrClNO3 and a molecular weight of 380.63 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID6091635
Molecular FormulaC16H11BrClNO3
Molecular Weight380.63 g/mol
Exact Mass378.96
IUPAC Name(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(Br)c1O
InChIInChI=1S/C16H11BrClNO3/c1-22-14-6-8(5-12(17)15(14)20)4-11-10-7-9(18)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4+
InChIKeyCHLACSNNPFOGIL-NYYWCZLTSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.31
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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Related Compounds

5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981
CID 177342268
CID 177342268

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (CID 6091635) is (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(Br)c1O.
What is the InChIKey of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is CHLACSNNPFOGIL-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H11BrClNO3/c1-22-14-6-8(5-12(17)15(14)20)4-11-10-7-9(18)2-3-13(10)19-16(11)21/h2-7,20H,1H3,(H,19,21)/b11-4+.
What are the key properties of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 380.63 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 6091635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).