5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

C28H33ClN2O5 — CID 90023185

About 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 90023185) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 90023185
• Molecular Formula: C28H33ClN2O5
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: Cc1cc(CN(CC(C)C)C2c3ccc(Cl)cc3CC2C(=O)O)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C28H33ClN2O5/c1-17(2)15-30(27-22-6-5-21(29)13-20(22)14-23(27)28(34)35)16-19-4-7-24(18(3)12-19)36-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,23,27H,8-11,14-16H2,1-3H3,(H,34,35)
• InChIKey: BTOHTQCFIPQOFQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 90023185) is 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid.

What is the SMILES notation for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?

The canonical SMILES for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid is Cc1cc(CN(CC(C)C)C2c3ccc(Cl)cc3CC2C(=O)O)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is BTOHTQCFIPQOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-17(2)15-30(27-22-6-5-21(29)13-20(22)14-23(27)28(34)35)16-19-4-7-24(18(3)12-19)36-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,23,27H,8-11,14-16H2,1-3H3,(H,34,35).

What are the key properties of 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid?

5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 513.03 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 90023185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).