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

C18H16BrNO — CID 46504696

IUPAC(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H16BrNO/c1-11(2)13-5-3-12(4-6-13)9-16-15-10-14(19)7-8-17(15)20-18(16)21/h3-11H,1-2H3,(H,20,21)/b16-9-
InChIKeyXOYLOFIZMWFPGK-SXGWCWSVSA-N
MW342.24 g/mol
LogP5.07
Rot. Bonds2

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

(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 46504696) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID46504696
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCC(C)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H16BrNO/c1-11(2)13-5-3-12(4-6-13)9-16-15-10-14(19)7-8-17(15)20-18(16)21/h3-11H,1-2H3,(H,20,21)/b16-9-
InChIKeyXOYLOFIZMWFPGK-SXGWCWSVSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.24
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one (CID 46504696) is (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one is CC(C)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is XOYLOFIZMWFPGK-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-11(2)13-5-3-12(4-6-13)9-16-15-10-14(19)7-8-17(15)20-18(16)21/h3-11H,1-2H3,(H,20,21)/b16-9-.
What are the key properties of (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 342.24 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 46504696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).