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

C27H30N2O3 — CID 129146963

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

2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129146963) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 129146963
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
• SMILES: Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1
• InChI: InChI=1S/C27H30N2O3/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)29(2)3)28-27(26(30)31)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,30,31)
• InChIKey: QKUSXWHNVGAAST-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129146963) is 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

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

The canonical SMILES for 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1.

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

The InChIKey is QKUSXWHNVGAAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)29(2)3)28-27(26(30)31)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,30,31).

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

2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).