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

C29H31NO4 — CID 58318454

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

2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318454) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318454
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1
• InChI: InChI=1S/C29H31NO4/c1-20-7-6-8-21(15-20)13-14-34-27-16-22(11-12-25(27)30(2)3)26(31)19-29(28(32)33)17-23-9-4-5-10-24(23)18-29/h4-12,15-16H,13-14,17-19H2,1-3H3,(H,32,33)
• InChIKey: HIASMAAHSCZRHN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318454) is 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

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

The canonical SMILES for 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(C(=O)CC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1.

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

The InChIKey is HIASMAAHSCZRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-20-7-6-8-21(15-20)13-14-34-27-16-22(11-12-25(27)30(2)3)26(31)19-29(28(32)33)17-23-9-4-5-10-24(23)18-29/h4-12,15-16H,13-14,17-19H2,1-3H3,(H,32,33).

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

2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).