(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

C23H17Br2NO2 — CID 126126515

IUPAC(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCc1ccc(COc2c(Br)cc(/C=C3\C(=O)Nc4ccccc43)cc2Br)cc1
InChIInChI=1S/C23H17Br2NO2/c1-14-6-8-15(9-7-14)13-28-22-19(24)11-16(12-20(22)25)10-18-17-4-2-3-5-21(17)26-23(18)27/h2-12H,13H2,1H3,(H,26,27)/b18-10-
InChIKeyVUZZUDRFOKLHBN-ZDLGFXPLSA-N
MW499.20 g/mol
LogP6.59
Rot. Bonds4

About (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 126126515) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID126126515
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCc1ccc(COc2c(Br)cc(/C=C3\C(=O)Nc4ccccc43)cc2Br)cc1
InChIInChI=1S/C23H17Br2NO2/c1-14-6-8-15(9-7-14)13-28-22-19(24)11-16(12-20(22)25)10-18-17-4-2-3-5-21(17)26-23(18)27/h2-12H,13H2,1H3,(H,26,27)/b18-10-
InChIKeyVUZZUDRFOKLHBN-ZDLGFXPLSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 56.59
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

(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126121884
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601544
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532477
CID 177342268
CID 177342268
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 126126515) is (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is Cc1ccc(COc2c(Br)cc(/C=C3\C(=O)Nc4ccccc43)cc2Br)cc1.
What is the InChIKey of (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is VUZZUDRFOKLHBN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H17Br2NO2/c1-14-6-8-15(9-7-14)13-28-22-19(24)11-16(12-20(22)25)10-18-17-4-2-3-5-21(17)26-23(18)27/h2-12H,13H2,1H3,(H,26,27)/b18-10-.
What are the key properties of (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 499.20 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 126126515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).