5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid

C15H10INO3Se — CID 74943700

IUPAC5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
SMILESCc1[se]c(C=C2C(=O)Nc3ccc(I)cc32)cc1C(=O)O
InChIInChI=1S/C15H10INO3Se/c1-7-10(15(19)20)5-9(21-7)6-12-11-4-8(16)2-3-13(11)17-14(12)18/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyWSECILKQQYPMDQ-UHFFFAOYSA-N
MW458.11 g/mol
LogP2.85
Rot. Bonds2

About 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid

5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid (PubChem CID 74943700) has the molecular formula C15H10INO3Se and a molecular weight of 458.11 g/mol. Its IUPAC name is 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
PubChem CID74943700
Molecular FormulaC15H10INO3Se
Molecular Weight458.11 g/mol
Exact Mass458.89
IUPAC Name5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
SMILESCc1[se]c(C=C2C(=O)Nc3ccc(I)cc32)cc1C(=O)O
InChIInChI=1S/C15H10INO3Se/c1-7-10(15(19)20)5-9(21-7)6-12-11-4-8(16)2-3-13(11)17-14(12)18/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyWSECILKQQYPMDQ-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
CID 74943701
sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
CID 173119357
5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
CID 74943767
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
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-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
3-[(2-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57069797
5-iodo-3-(thiophen-3-ylmethylidene)-1H-indol-2-one
CID 57139698
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568

Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid?
The IUPAC name of 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid (CID 74943700) is 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid.
What is the SMILES notation for 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid?
The canonical SMILES for 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid is Cc1[se]c(C=C2C(=O)Nc3ccc(I)cc32)cc1C(=O)O.
What is the InChIKey of 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid?
The InChIKey is WSECILKQQYPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO3Se/c1-7-10(15(19)20)5-9(21-7)6-12-11-4-8(16)2-3-13(11)17-14(12)18/h2-6H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid?
5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid has a molecular weight of 458.11 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid is sourced from PubChem (CID 74943700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).