2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid

C22H25NO4 — CID 119108696

About 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 119108696) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 119108696
• Molecular Formula: C22H25NO4
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.18
• IUPAC Name: 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: CC(C)OCc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1
• InChI: InChI=1S/C22H25NO4/c1-15(2)27-14-16-6-5-9-19(10-16)23-20(24)13-22(21(25)26)11-17-7-3-4-8-18(17)12-22/h3-10,15H,11-14H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: ZKBQTWAYSBWALT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid (CID 119108696) is 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid is CC(C)OCc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1.

What is the InChIKey of 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is ZKBQTWAYSBWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(2)27-14-16-6-5-9-19(10-16)23-20(24)13-22(21(25)26)11-17-7-3-4-8-18(17)12-22/h3-10,15H,11-14H2,1-2H3,(H,23,24)(H,25,26).

What are the key properties of 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid?

2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 119108696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).