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

C22H18NNaO4Se — CID 173119357

IUPACsodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)C3=Cc2cc(C(=O)O)c(C)[se]2)cc1.[H-].[Na+]
InChIInChI=1S/C22H17NO4Se.Na.H/c1-12-18(22(25)26)10-16(28-12)11-19-17-8-5-14(9-20(17)23-21(19)24)13-3-6-15(27-2)7-4-13;;/h3-11H,1-2H3,(H,23,24)(H,25,26);;/q;+1;-1
InChIKeyNINUFOURHSNMKY-UHFFFAOYSA-N
MW462.34 g/mol
LogP1.04
Rot. Bonds4

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

sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid (PubChem CID 173119357) has the molecular formula C22H18NNaO4Se and a molecular weight of 462.34 g/mol. Its IUPAC name is sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
PubChem CID173119357
Molecular FormulaC22H18NNaO4Se
Molecular Weight462.34 g/mol
Exact Mass463.03
IUPAC Namesodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)C3=Cc2cc(C(=O)O)c(C)[se]2)cc1.[H-].[Na+]
InChIInChI=1S/C22H17NO4Se.Na.H/c1-12-18(22(25)26)10-16(28-12)11-19-17-8-5-14(9-20(17)23-21(19)24)13-3-6-15(27-2)7-4-13;;/h3-11H,1-2H3,(H,23,24)(H,25,26);;/q;+1;-1
InChIKeyNINUFOURHSNMKY-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
CID 74943767
5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
CID 74943700
5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
CID 74943701
5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68792464
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
3-[(3-bromophenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 71237885
2-ethenyl-5-(4-methoxyphenyl)benzoic acid
CID 91479677

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The IUPAC name of sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid (CID 173119357) is sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid.
What is the SMILES notation for sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The canonical SMILES for sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid is COc1ccc(-c2ccc3c(c2)NC(=O)C3=Cc2cc(C(=O)O)c(C)[se]2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
The InChIKey is NINUFOURHSNMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4Se.Na.H/c1-12-18(22(25)26)10-16(28-12)11-19-17-8-5-14(9-20(17)23-21(19)24)13-3-6-15(27-2)7-4-13;;/h3-11H,1-2H3,(H,23,24)(H,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid?
sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid has a molecular weight of 462.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid is sourced from PubChem (CID 173119357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).