[4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane

C28H36Cl2FN3O7S — CID 160867597

About [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane

[4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane (PubChem CID 160867597) has the molecular formula C28H36Cl2FN3O7S and a molecular weight of 648.58 g/mol. Its IUPAC name is [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane.

Molecular Properties

• Compound Name: [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane
• PubChem CID: 160867597
• Molecular Formula: C28H36Cl2FN3O7S
• Molecular Weight: 648.58 g/mol
• Exact Mass: 647.16
• IUPAC Name: [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane
• SMILES: C.CC(C)(C)CC1NC(C(=O)NCCC(CO)OS(=O)(=O)O)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C27H32Cl2FN3O7S.CH4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)36)22(14-5-4-6-15(28)9-14)23(33-21)24(35)31-8-7-16(13-34)40-41(37,38)39;/h4-6,9-11,16,21-23,33-34H,7-8,12-13H2,1-3H3,(H,31,35)(H,32,36)(H,37,38,39);1H4
• InChIKey: SLIGMFJOWLWCQX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane?

The IUPAC name of [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane (CID 160867597) is [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane.

What is the SMILES notation for [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane?

The canonical SMILES for [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane is C.CC(C)(C)CC1NC(C(=O)NCCC(CO)OS(=O)(=O)O)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane?

The InChIKey is SLIGMFJOWLWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O7S.CH4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)36)22(14-5-4-6-15(28)9-14)23(33-21)24(35)31-8-7-16(13-34)40-41(37,38)39;/h4-6,9-11,16,21-23,33-34H,7-8,12-13H2,1-3H3,(H,31,35)(H,32,36)(H,37,38,39);1H4.

What are the key properties of [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane?

[4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane has a molecular weight of 648.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-1-hydroxybutan-2-yl] hydrogen sulfate;methane is sourced from PubChem (CID 160867597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).