4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H37ClN2O6 — CID 71586303

About 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586303) has the molecular formula C31H37ClN2O6 and a molecular weight of 569.10 g/mol. Its IUPAC name is 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71586303
• Molecular Formula: C31H37ClN2O6
• Molecular Weight: 569.10 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H37ClN2O6/c1-39-28-16-21(4-11-27(28)40-15-14-34-29(35)12-13-30(34)36)19-33(18-20-2-5-22(6-3-20)31(37)38)26-10-7-23-17-24(32)8-9-25(23)26/h4,8-9,11,16-17,20,22,26H,2-3,5-7,10,12-15,18-19H2,1H3,(H,37,38)
• InChIKey: CQSXEWQTJJBVIV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.10
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586303) is 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)C2CCc3cc(Cl)ccc32)ccc1OCCN1C(=O)CCC1=O.

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

The InChIKey is CQSXEWQTJJBVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O6/c1-39-28-16-21(4-11-27(28)40-15-14-34-29(35)12-13-30(34)36)19-33(18-20-2-5-22(6-3-20)31(37)38)26-10-7-23-17-24(32)8-9-25(23)26/h4,8-9,11,16-17,20,22,26H,2-3,5-7,10,12-15,18-19H2,1H3,(H,37,38).

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

4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 569.10 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5-chloro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).