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

C30H27BrCl2N2O5 — CID 76567999

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

3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 76567999) has the molecular formula C30H27BrCl2N2O5 and a molecular weight of 646.37 g/mol. Its IUPAC name is 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 76567999
• Molecular Formula: C30H27BrCl2N2O5
• Molecular Weight: 646.37 g/mol
• Exact Mass: 644.05
• IUPAC Name: 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(Cl)cc1C1CC(=O)NC(c2cc(Br)ccc2OCC(C)(C)C(=O)O)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C30H27BrCl2N2O5/c1-15-4-6-17(32)11-19(15)22-13-25(36)35-26(30(22)21-8-7-18(33)12-23(21)34-27(30)37)20-10-16(31)5-9-24(20)40-14-29(2,3)28(38)39/h4-12,22,26H,13-14H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)
• InChIKey: VUZHBGRPEIKNEW-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.37
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid (CID 76567999) is 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid is Cc1ccc(Cl)cc1C1CC(=O)NC(c2cc(Br)ccc2OCC(C)(C)C(=O)O)C12C(=O)Nc1cc(Cl)ccc12.

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

The InChIKey is VUZHBGRPEIKNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrCl2N2O5/c1-15-4-6-17(32)11-19(15)22-13-25(36)35-26(30(22)21-8-7-18(33)12-23(21)34-27(30)37)20-10-16(31)5-9-24(20)40-14-29(2,3)28(38)39/h4-12,22,26H,13-14H2,1-3H3,(H,34,37)(H,35,36)(H,38,39).

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

3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 646.37 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 76567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).