methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate

C32H31Cl2FN2O5 — CID 59428095

About methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate

methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate (PubChem CID 59428095) has the molecular formula C32H31Cl2FN2O5 and a molecular weight of 613.51 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate
• PubChem CID: 59428095
• Molecular Formula: C32H31Cl2FN2O5
• Molecular Weight: 613.51 g/mol
• Exact Mass: 612.16
• IUPAC Name: methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate
• SMILES: CCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)Nc1cc(Cl)ccc12)C(=O)OC
• InChI: InChI=1S/C32H31Cl2FN2O5/c1-5-31(6-2,30(40)41-4)42-26-12-9-18(33)13-22(26)24-16-27(38)37-28(21-15-20(35)10-7-17(21)3)32(24)23-11-8-19(34)14-25(23)36-29(32)39/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,39)(H,37,38)/t24-,28+,32-/m1/s1
• InChIKey: UJVPNHXOHNFTJN-BJGHARHKSA-N
• XLogP: 6.79
• 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	613.51
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate (CID 59428095) is methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate.

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

The canonical SMILES for methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate is CCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)Nc1cc(Cl)ccc12)C(=O)OC.

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

The InChIKey is UJVPNHXOHNFTJN-BJGHARHKSA-N. The full InChI is InChI=1S/C32H31Cl2FN2O5/c1-5-31(6-2,30(40)41-4)42-26-12-9-18(33)13-22(26)24-16-27(38)37-28(21-15-20(35)10-7-17(21)3)32(24)23-11-8-19(34)14-25(23)36-29(32)39/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,39)(H,37,38)/t24-,28+,32-/m1/s1.

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

methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate has a molecular weight of 613.51 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate is sourced from PubChem (CID 59428095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).