3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid

C20H17Cl2N3O5 — CID 162646732

About 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid

3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid (PubChem CID 162646732) has the molecular formula C20H17Cl2N3O5 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid
• PubChem CID: 162646732
• Molecular Formula: C20H17Cl2N3O5
• Molecular Weight: 450.28 g/mol
• Exact Mass: 449.05
• IUPAC Name: 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid
• SMILES: O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2)[C@@H]1[N+](=O)[O-]
• InChI: InChI=1S/C20H17Cl2N3O5/c21-11-3-1-2-10(8-11)17-18(25(29)30)14(6-7-16(26)27)24-20(17)13-5-4-12(22)9-15(13)23-19(20)28/h1-5,8-9,14,17-18,24H,6-7H2,(H,23,28)(H,26,27)/t14-,17-,18+,20+/m0/s1
• InChIKey: LRJUNDOXPKNLGN-FEUVXWNVSA-N
• XLogP: 3.41
• TPSA: 121.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.28
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid?

The IUPAC name of 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid (CID 162646732) is 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid.

What is the SMILES notation for 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid?

The canonical SMILES for 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid is O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2)[C@@H]1[N+](=O)[O-].

What is the InChIKey of 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid?

The InChIKey is LRJUNDOXPKNLGN-FEUVXWNVSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5/c21-11-3-1-2-10(8-11)17-18(25(29)30)14(6-7-16(26)27)24-20(17)13-5-4-12(22)9-15(13)23-19(20)28/h1-5,8-9,14,17-18,24H,6-7H2,(H,23,28)(H,26,27)/t14-,17-,18+,20+/m0/s1.

What are the key properties of 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid?

3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid has a molecular weight of 450.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid is sourced from PubChem (CID 162646732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).