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

C16H12BrNO — CID 6923929

IUPAC(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H12BrNO/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8-
InChIKeyFISOAGNIVQHXLP-ZSOIEALJSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds1

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

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (PubChem CID 6923929) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
PubChem CID6923929
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H12BrNO/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8-
InChIKeyFISOAGNIVQHXLP-ZSOIEALJSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
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

5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(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
5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 164993984
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (CID 6923929) is (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one is Cc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is FISOAGNIVQHXLP-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8-.
What are the key properties of (3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 314.18 g/mol, XLogP of 4.25, 1 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-methylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 6923929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).