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

C17H13BrFNO2 — CID 57249768

IUPAC5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc1F
InChIInChI=1S/C17H13BrFNO2/c1-9-12(18)4-5-14-16(9)11(17(21)20-14)7-10-3-6-15(22-2)13(19)8-10/h3-8H,1-2H3,(H,20,21)
InChIKeyIOUHVSCPZZYJFP-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.40
Rot. Bonds2

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

5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57249768) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57249768
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc1F
InChIInChI=1S/C17H13BrFNO2/c1-9-12(18)4-5-14-16(9)11(17(21)20-14)7-10-3-6-15(22-2)13(19)8-10/h3-8H,1-2H3,(H,20,21)
InChIKeyIOUHVSCPZZYJFP-UHFFFAOYSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[(4-bromo-3-methylphenyl)amino]-2-(4-methoxyphenyl)-1H-inden-1-one
CID 15990233
(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 90643717
(3Z)-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1H-indol-2-one
CID 122182250
3-(4-Methoxybenzylidene)-2-indolinone
CID 727515
(3Z)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727518
3-(4-Methoxybenzylidene)-oxindole
CID 2803109
N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 710659
(3Z)-5-bromo-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020400
(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-dihydro-2H-indol-2-one
CID 6509922
5-Bromo-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16015325
5-bromo-3-(4-propoxybenzyl)-1,3-dihydro-2H-indol-2-one
CID 16015352
(3E)-6-fluoro-3-[(3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 44582306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57249768) is 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is COc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc1F.
What is the InChIKey of 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is IOUHVSCPZZYJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-9-12(18)4-5-14-16(9)11(17(21)20-14)7-10-3-6-15(22-2)13(19)8-10/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 362.20 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57249768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).