[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate

C31H38Cl2FN2O6P — CID 58254380

About [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate

[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate (PubChem CID 58254380) has the molecular formula C31H38Cl2FN2O6P and a molecular weight of 655.53 g/mol. Its IUPAC name is [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
• PubChem CID: 58254380
• Molecular Formula: C31H38Cl2FN2O6P
• Molecular Weight: 655.53 g/mol
• Exact Mass: 654.18
• IUPAC Name: [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(C)(OP(=O)(O)O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H38Cl2FN2O6P/c1-29(2,3)16-24-31(20-9-8-18(32)15-22(20)35-28(31)38)25(19-6-5-7-21(33)26(19)34)27(36-24)23(37)14-17-10-12-30(4,13-11-17)42-43(39,40)41/h5-9,15,17,24-25,27,36H,10-14,16H2,1-4H3,(H,35,38)(H2,39,40,41)/t17?,24-,25+,27+,30?,31+/m1/s1
• InChIKey: RIVINHBKSOIHEK-MOJMXLBYSA-N
• XLogP: 6.90
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.53
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?

The IUPAC name of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate (CID 58254380) is [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?

The canonical SMILES for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(C)(OP(=O)(O)O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?

The InChIKey is RIVINHBKSOIHEK-MOJMXLBYSA-N. The full InChI is InChI=1S/C31H38Cl2FN2O6P/c1-29(2,3)16-24-31(20-9-8-18(32)15-22(20)35-28(31)38)25(19-6-5-7-21(33)26(19)34)27(36-24)23(37)14-17-10-12-30(4,13-11-17)42-43(39,40)41/h5-9,15,17,24-25,27,36H,10-14,16H2,1-4H3,(H,35,38)(H2,39,40,41)/t17?,24-,25+,27+,30?,31+/m1/s1.

What are the key properties of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?

[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate has a molecular weight of 655.53 g/mol, XLogP of 6.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 58254380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).