3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one

C23H16BrNO3 — CID 166611229

IUPAC3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-17-9-7-16(8-10-17)22(26)14-28-18-11-5-15(6-12-18)13-20-19-3-1-2-4-21(19)25-23(20)27/h1-13H,14H2,(H,25,27)
InChIKeyRCOQZBYKBXBZJR-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.20
Rot. Bonds5

About 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one

3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 166611229) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID166611229
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-17-9-7-16(8-10-17)22(26)14-28-18-11-5-15(6-12-18)13-20-19-3-1-2-4-21(19)25-23(20)27/h1-13H,14H2,(H,25,27)
InChIKeyRCOQZBYKBXBZJR-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.20
H-Bond Donors ≤ 51
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

3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
CID 134593398
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 59869152
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 69237217
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
CID 47046225

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one (CID 166611229) is 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=Cc1ccc(OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is RCOQZBYKBXBZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3/c24-17-9-7-16(8-10-17)22(26)14-28-18-11-5-15(6-12-18)13-20-19-3-1-2-4-21(19)25-23(20)27/h1-13H,14H2,(H,25,27).
What are the key properties of 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 434.29 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 166611229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).