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

C22H14Br2ClNO2 — CID 126118242

IUPAC(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C22H14Br2ClNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27)/b16-9-
InChIKeyAEKRADWREUJOSG-SXGWCWSVSA-N
MW519.62 g/mol
LogP6.94
Rot. Bonds4

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

(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 126118242) has the molecular formula C22H14Br2ClNO2 and a molecular weight of 519.62 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID126118242
Molecular FormulaC22H14Br2ClNO2
Molecular Weight519.62 g/mol
Exact Mass516.91
IUPAC Name(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C22H14Br2ClNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27)/b16-9-
InChIKeyAEKRADWREUJOSG-SXGWCWSVSA-N
XLogP6.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.94
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-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126126515
(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126121884
(2Z)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1H-indol-3-one
CID 21213545
5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126050240
5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056204
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4070399
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
CID 126396053
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601790
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 21370036

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 126118242) is (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is AEKRADWREUJOSG-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H14Br2ClNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27)/b16-9-.
What are the key properties of (3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 519.62 g/mol, XLogP of 6.94, 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-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 126118242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).