4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide

C31H36Cl2FN4O3P — CID 164591938

About 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide

4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide (PubChem CID 164591938) has the molecular formula C31H36Cl2FN4O3P and a molecular weight of 633.53 g/mol. Its IUPAC name is 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide
• PubChem CID: 164591938
• Molecular Formula: C31H36Cl2FN4O3P
• Molecular Weight: 633.53 g/mol
• Exact Mass: 632.19
• IUPAC Name: 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide
• SMILES: COc1cc(C(N)=O)ccc1NP(C)(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H36Cl2FN4O3P/c1-30(2,3)15-25-31(16-36-23-14-18(32)10-11-20(23)31)26(19-7-6-8-21(33)27(19)34)29(37-25)42(5,40)38-22-12-9-17(28(35)39)13-24(22)41-4/h6-14,25-26,29,36-37H,15-16H2,1-5H3,(H2,35,39)(H,38,40)/t25-,26-,29-,31-,42?/m0/s1
• InChIKey: HYCIKSHMLMPDCU-HCJPGUHWSA-N
• XLogP: 7.44
• TPSA: 105.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	7.44
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'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide?

The IUPAC name of 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide (CID 164591938) is 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide.

What is the SMILES notation for 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide?

The canonical SMILES for 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1NP(C)(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide?

The InChIKey is HYCIKSHMLMPDCU-HCJPGUHWSA-N. The full InChI is InChI=1S/C31H36Cl2FN4O3P/c1-30(2,3)15-25-31(16-36-23-14-18(32)10-11-20(23)31)26(19-7-6-8-21(33)27(19)34)29(37-25)42(5,40)38-22-12-9-17(28(35)39)13-24(22)41-4/h6-14,25-26,29,36-37H,15-16H2,1-5H3,(H2,35,39)(H,38,40)/t25-,26-,29-,31-,42?/m0/s1.

What are the key properties of 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide?

4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide has a molecular weight of 633.53 g/mol, XLogP of 7.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide is sourced from PubChem (CID 164591938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).