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

C29H31ClFIN4O2 — CID 118134728

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

(2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118134728) has the molecular formula C29H31ClFIN4O2 and a molecular weight of 648.95 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118134728
• Molecular Formula: C29H31ClFIN4O2
• Molecular Weight: 648.95 g/mol
• Exact Mass: 648.12
• IUPAC Name: (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: Cn1cccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(CI)c1F
• InChI: InChI=1S/C29H31ClFIN4O2/c1-28(2,3)14-21-29(19-11-10-17(30)13-20(19)33-27(29)38)23(18-8-5-7-16(15-32)24(18)31)25(34-21)26(37)35-22-9-6-12-36(22)4/h5-13,21,23,25,34H,14-15H2,1-4H3,(H,33,38)(H,35,37)/t21-,23-,25+,29+/m0/s1
• InChIKey: STPJPKRYXSAKNQ-CEEAJLFKSA-N
• XLogP: 6.14
• TPSA: 75.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.95
LogP ≤ 5	6.14
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-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118134728) is (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is Cn1cccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(CI)c1F.

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

The InChIKey is STPJPKRYXSAKNQ-CEEAJLFKSA-N. The full InChI is InChI=1S/C29H31ClFIN4O2/c1-28(2,3)14-21-29(19-11-10-17(30)13-20(19)33-27(29)38)23(18-8-5-7-16(15-32)24(18)31)25(34-21)26(37)35-22-9-6-12-36(22)4/h5-13,21,23,25,34H,14-15H2,1-4H3,(H,33,38)(H,35,37)/t21-,23-,25+,29+/m0/s1.

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

(2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 648.95 g/mol, XLogP of 6.14, 5 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-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-(1-methylpyrrol-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118134728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).