methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate

C32H31BrClFN2O5 — CID 86632101

About methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate

methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate (PubChem CID 86632101) has the molecular formula C32H31BrClFN2O5 and a molecular weight of 657.96 g/mol. Its IUPAC name is methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate
• PubChem CID: 86632101
• Molecular Formula: C32H31BrClFN2O5
• Molecular Weight: 657.96 g/mol
• Exact Mass: 656.11
• IUPAC Name: methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate
• SMILES: CCC(CC)(Oc1ccc(Cl)cc1C1CC(=O)NC(c2cc(F)ccc2C)C12C(=O)Nc1cc(Br)ccc12)C(=O)OC
• InChI: InChI=1S/C32H31BrClFN2O5/c1-5-31(6-2,30(40)41-4)42-26-12-9-19(34)14-22(26)24-16-27(38)37-28(21-15-20(35)10-7-17(21)3)32(24)23-11-8-18(33)13-25(23)36-29(32)39/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,39)(H,37,38)
• InChIKey: IIYDRZIVWOWVPF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.96
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate?

The IUPAC name of methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate (CID 86632101) is methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate.

What is the SMILES notation for methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate?

The canonical SMILES for methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate is CCC(CC)(Oc1ccc(Cl)cc1C1CC(=O)NC(c2cc(F)ccc2C)C12C(=O)Nc1cc(Br)ccc12)C(=O)OC.

What is the InChIKey of methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate?

The InChIKey is IIYDRZIVWOWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrClFN2O5/c1-5-31(6-2,30(40)41-4)42-26-12-9-19(34)14-22(26)24-16-27(38)37-28(21-15-20(35)10-7-17(21)3)32(24)23-11-8-18(33)13-25(23)36-29(32)39/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,39)(H,37,38).

What are the key properties of methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate?

methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate has a molecular weight of 657.96 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate is sourced from PubChem (CID 86632101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).