5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid

C22H17NO5Se — CID 74943767

IUPAC5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
SMILESCOc1cc(O)ccc1-c1ccc2c(c1)NC(=O)C2=Cc1cc(C(=O)O)c(C)[se]1
InChIInChI=1S/C22H17NO5Se/c1-11-17(22(26)27)9-14(29-11)10-18-16-5-3-12(7-19(16)23-21(18)25)15-6-4-13(24)8-20(15)28-2/h3-10,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeySVFFLLKGXSZFBY-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.62
Rot. Bonds4

About 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid

5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid (PubChem CID 74943767) has the molecular formula C22H17NO5Se and a molecular weight of 454.34 g/mol. Its IUPAC name is 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
PubChem CID74943767
Molecular FormulaC22H17NO5Se
Molecular Weight454.34 g/mol
Exact Mass455.03
IUPAC Name5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
SMILESCOc1cc(O)ccc1-c1ccc2c(c1)NC(=O)C2=Cc1cc(C(=O)O)c(C)[se]1
InChIInChI=1S/C22H17NO5Se/c1-11-17(22(26)27)9-14(29-11)10-18-16-5-3-12(7-19(16)23-21(18)25)15-6-4-13(24)8-20(15)28-2/h3-10,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeySVFFLLKGXSZFBY-UHFFFAOYSA-N
XLogP3.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The IUPAC name of 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid (CID 74943767) is 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid.
What is the SMILES notation for 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The canonical SMILES for 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid is COc1cc(O)ccc1-c1ccc2c(c1)NC(=O)C2=Cc1cc(C(=O)O)c(C)[se]1.
What is the InChIKey of 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The InChIKey is SVFFLLKGXSZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5Se/c1-11-17(22(26)27)9-14(29-11)10-18-16-5-3-12(7-19(16)23-21(18)25)15-6-4-13(24)8-20(15)28-2/h3-10,24H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid has a molecular weight of 454.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid is sourced from PubChem (CID 74943767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).