(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one

C18H16BrNO — CID 59079662

IUPAC(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
SMILESCCCc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C18H16BrNO/c1-2-4-12-5-3-6-13(9-12)10-16-15-11-14(19)7-8-17(15)20-18(16)21/h3,5-11H,2,4H2,1H3,(H,20,21)/b16-10-
InChIKeyZXBRFVFPSXMJCN-YBEGLDIGSA-N
MW342.24 g/mol
LogP4.89
Rot. Bonds3

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

(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one (PubChem CID 59079662) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
PubChem CID59079662
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
SMILESCCCc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C18H16BrNO/c1-2-4-12-5-3-6-13(9-12)10-16-15-11-14(19)7-8-17(15)20-18(16)21/h3,5-11H,2,4H2,1H3,(H,20,21)/b16-10-
InChIKeyZXBRFVFPSXMJCN-YBEGLDIGSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.89
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

(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
(3E)-3-[(3E)-3-benzylidene-2-oxopentylidene]-5-bromo-1H-indol-2-one
CID 10339846
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 2924192

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one (CID 59079662) is (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one is CCCc1cccc(/C=C2\C(=O)Nc3ccc(Br)cc32)c1.
What is the InChIKey of (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is ZXBRFVFPSXMJCN-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-2-4-12-5-3-6-13(9-12)10-16-15-11-14(19)7-8-17(15)20-18(16)21/h3,5-11H,2,4H2,1H3,(H,20,21)/b16-10-.
What are the key properties of (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 342.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 59079662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).