2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid

C29H25Cl2FN2O5 — CID 76568015

About 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid

2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 76568015) has the molecular formula C29H25Cl2FN2O5 and a molecular weight of 571.43 g/mol. Its IUPAC name is 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 76568015
• Molecular Formula: C29H25Cl2FN2O5
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.11
• IUPAC Name: 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1ccc(F)cc1C1NC(=O)CC(c2cc(Cl)ccc2OC(C)(C)C(=O)O)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C29H25Cl2FN2O5/c1-14-4-7-17(32)12-18(14)25-29(20-8-5-16(31)11-22(20)33-26(29)36)21(13-24(35)34-25)19-10-15(30)6-9-23(19)39-28(2,3)27(37)38/h4-12,21,25H,13H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: HUABIAOQAMFQJQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid (CID 76568015) is 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid is Cc1ccc(F)cc1C1NC(=O)CC(c2cc(Cl)ccc2OC(C)(C)C(=O)O)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?

The InChIKey is HUABIAOQAMFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN2O5/c1-14-4-7-17(32)12-18(14)25-29(20-8-5-16(31)11-22(20)33-26(29)36)21(13-24(35)34-25)19-10-15(30)6-9-23(19)39-28(2,3)27(37)38/h4-12,21,25H,13H2,1-3H3,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?

2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 571.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 76568015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).