2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C29H31NO5 — CID 58318437

About 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318437) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318437
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(CCN)c1
• InChI: InChI=1S/C29H31NO5/c1-34-26-10-9-22(16-27(26)35-14-12-21-6-4-5-20(15-21)11-13-30)25(31)19-29(28(32)33)17-23-7-2-3-8-24(23)18-29/h2-10,15-16H,11-14,17-19,30H2,1H3,(H,32,33)
• InChIKey: LBVAVWMWUSLKCO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318437) is 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(CCN)c1.

What is the InChIKey of 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is LBVAVWMWUSLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-34-26-10-9-22(16-27(26)35-14-12-21-6-4-5-20(15-21)11-13-30)25(31)19-29(28(32)33)17-23-7-2-3-8-24(23)18-29/h2-10,15-16H,11-14,17-19,30H2,1H3,(H,32,33).

What are the key properties of 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).