[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate

C17H10Br2INO4 — CID 175429105

IUPAC[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br
InChIInChI=1S/C17H10Br2INO4/c1-8(22)24-25-16-13(18)5-9(6-14(16)19)4-12-11-7-10(20)2-3-15(11)21-17(12)23/h2-7H,1H3,(H,21,23)
InChIKeyOIMFHIWRQJHSNY-UHFFFAOYSA-N
MW578.98 g/mol
LogP5.17
Rot. Bonds3

About [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate

[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate (PubChem CID 175429105) has the molecular formula C17H10Br2INO4 and a molecular weight of 578.98 g/mol. Its IUPAC name is [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
PubChem CID175429105
Molecular FormulaC17H10Br2INO4
Molecular Weight578.98 g/mol
Exact Mass576.80
IUPAC Name[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br
InChIInChI=1S/C17H10Br2INO4/c1-8(22)24-25-16-13(18)5-9(6-14(16)19)4-12-11-7-10(20)2-3-15(11)21-17(12)23/h2-7H,1H3,(H,21,23)
InChIKeyOIMFHIWRQJHSNY-UHFFFAOYSA-N
XLogP5.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
CID 70242307
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
CID 177342268
CID 177342268
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
5-iodo-3-(thiophen-3-ylmethylidene)-1H-indol-2-one
CID 57139698

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate?
The IUPAC name of [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate (CID 175429105) is [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate.
What is the SMILES notation for [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate?
The canonical SMILES for [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate is CC(=O)OOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate?
The InChIKey is OIMFHIWRQJHSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2INO4/c1-8(22)24-25-16-13(18)5-9(6-14(16)19)4-12-11-7-10(20)2-3-15(11)21-17(12)23/h2-7H,1H3,(H,21,23).
What are the key properties of [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate?
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate has a molecular weight of 578.98 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate is sourced from PubChem (CID 175429105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).