methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate

C11H8INO3 — CID 6710360

IUPACmethyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
SMILESCOC(=O)C=C1C(=O)Nc2ccc(I)cc21
InChIInChI=1S/C11H8INO3/c1-16-10(14)5-8-7-4-6(12)2-3-9(7)13-11(8)15/h2-5H,1H3,(H,13,15)
InChIKeyQVSRROQCSHWZQU-UHFFFAOYSA-N
MW329.09 g/mol
LogP1.80
Rot. Bonds1

About methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate

methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 6710360) has the molecular formula C11H8INO3 and a molecular weight of 329.09 g/mol. Its IUPAC name is methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
PubChem CID6710360
Molecular FormulaC11H8INO3
Molecular Weight329.09 g/mol
Exact Mass328.95
IUPAC Namemethyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
SMILESCOC(=O)C=C1C(=O)Nc2ccc(I)cc21
InChIInChI=1S/C11H8INO3/c1-16-10(14)5-8-7-4-6(12)2-3-9(7)13-11(8)15/h2-5H,1H3,(H,13,15)
InChIKeyQVSRROQCSHWZQU-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate
CID 57020118
5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
CID 74943700
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384
3-[(2-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57069797
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate (CID 6710360) is methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate is COC(=O)C=C1C(=O)Nc2ccc(I)cc21.
What is the InChIKey of methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is QVSRROQCSHWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO3/c1-16-10(14)5-8-7-4-6(12)2-3-9(7)13-11(8)15/h2-5H,1H3,(H,13,15).
What are the key properties of methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate?
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 329.09 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 6710360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).