(2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C33H35ClFIN4O3 — CID 118134733

About (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118134733) has the molecular formula C33H35ClFIN4O3 and a molecular weight of 717.02 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118134733
• Molecular Formula: C33H35ClFIN4O3
• Molecular Weight: 717.02 g/mol
• Exact Mass: 716.14
• IUPAC Name: (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(CI)c2F)cc1
• InChI: InChI=1S/C33H35ClFIN4O3/c1-32(2,3)16-25-33(23-14-11-20(34)15-24(23)38-31(33)43)26(22-8-6-7-19(17-36)27(22)35)28(39-25)29(41)37-21-12-9-18(10-13-21)30(42)40(4)5/h6-15,25-26,28,39H,16-17H2,1-5H3,(H,37,41)(H,38,43)/t25-,26-,28+,33+/m0/s1
• InChIKey: RSAXKCLTIGJTIA-AIUMLWGBSA-N
• XLogP: 6.50
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.02
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118134733) is (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CN(C)C(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(CI)c2F)cc1.

What is the InChIKey of (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is RSAXKCLTIGJTIA-AIUMLWGBSA-N. The full InChI is InChI=1S/C33H35ClFIN4O3/c1-32(2,3)16-25-33(23-14-11-20(34)15-24(23)38-31(33)43)26(22-8-6-7-19(17-36)27(22)35)28(39-25)29(41)37-21-12-9-18(10-13-21)30(42)40(4)5/h6-15,25-26,28,39H,16-17H2,1-5H3,(H,37,41)(H,38,43)/t25-,26-,28+,33+/m0/s1.

What are the key properties of (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 717.02 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,5'S)-6-chloro-N-[4-(dimethylcarbamoyl)phenyl]-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118134733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).