2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C27H27NO5S — CID 67076254

IUPAC2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2S(C)=O)c1
InChIInChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-33-23-15-20(10-11-24(23)34(2)32)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAGUYBGINISIASW-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.71
Rot. Bonds8

About 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076254) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076254
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2S(C)=O)c1
InChIInChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-33-23-15-20(10-11-24(23)34(2)32)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAGUYBGINISIASW-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076254) is 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2S(C)=O)c1.
What is the InChIKey of 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is AGUYBGINISIASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-33-23-15-20(10-11-24(23)34(2)32)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfinylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).