2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

C26H27NO5S — CID 129147226

IUPAC2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(S(C)=O)c1
InChIInChI=1S/C26H27NO5S/c1-31-23-11-10-21(27-26(25(28)29)16-19-7-3-4-8-20(19)17-26)15-24(23)32-13-12-18-6-5-9-22(14-18)33(2)30/h3-11,14-15,27H,12-13,16-17H2,1-2H3,(H,28,29)
InChIKeyZVXSMYKDDCRYHL-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.09
Rot. Bonds9

About 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147226) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147226
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(S(C)=O)c1
InChIInChI=1S/C26H27NO5S/c1-31-23-11-10-21(27-26(25(28)29)16-19-7-3-4-8-20(19)17-26)15-24(23)32-13-12-18-6-5-9-22(14-18)33(2)30/h3-11,14-15,27H,12-13,16-17H2,1-2H3,(H,28,29)
InChIKeyZVXSMYKDDCRYHL-UHFFFAOYSA-N
XLogP4.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147362
2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 143888577
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
CID 129147431
2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146963
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
2-[3-[2-(2-fluorophenyl)ethoxy]-4-methylanilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
CID 143888595
2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318496
2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076755
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318437
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147226) is 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(S(C)=O)c1.
What is the InChIKey of 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is ZVXSMYKDDCRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-31-23-11-10-21(27-26(25(28)29)16-19-7-3-4-8-20(19)17-26)15-24(23)32-13-12-18-6-5-9-22(14-18)33(2)30/h3-11,14-15,27H,12-13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).