(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one

C24H16BrNO2 — CID 69003261

IUPAC(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3ccc(Br)cc3C2=O)c2c(-c3ccccc3)cccc21
InChIInChI=1S/C24H16BrNO2/c1-26-14-16(12-22-24(27)19-13-17(25)10-11-21(19)28-22)23-18(8-5-9-20(23)26)15-6-3-2-4-7-15/h2-14H,1H3/b22-12-
InChIKeyXDZACSCPYXXUPV-UUYOSTAYSA-N
MW430.30 g/mol
LogP6.22
Rot. Bonds2

About (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 69003261) has the molecular formula C24H16BrNO2 and a molecular weight of 430.30 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID69003261
Molecular FormulaC24H16BrNO2
Molecular Weight430.30 g/mol
Exact Mass429.04
IUPAC Name(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3ccc(Br)cc3C2=O)c2c(-c3ccccc3)cccc21
InChIInChI=1S/C24H16BrNO2/c1-26-14-16(12-22-24(27)19-13-17(25)10-11-21(19)28-22)23-18(8-5-9-20(23)26)15-6-3-2-4-7-15/h2-14H,1H3/b22-12-
InChIKeyXDZACSCPYXXUPV-UUYOSTAYSA-N
XLogP6.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028171
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 90873177
[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
CID 67028210
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 68986938
3-[(1,4-dimethylindol-3-yl)methylidene]-2-benzofuran-1-one
CID 77237274
2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 91449078
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 71453621
(2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823691
4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 69002046
(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 18823422
(2Z)-2-[(2-hydroxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823576

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 69003261) is (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3ccc(Br)cc3C2=O)c2c(-c3ccccc3)cccc21.
What is the InChIKey of (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is XDZACSCPYXXUPV-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H16BrNO2/c1-26-14-16(12-22-24(27)19-13-17(25)10-11-21(19)28-22)23-18(8-5-9-20(23)26)15-6-3-2-4-7-15/h2-14H,1H3/b22-12-.
What are the key properties of (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 430.30 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69003261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).