2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane

C29H28Cl2FN3O5 — CID 157146417

About 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane

2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane (PubChem CID 157146417) has the molecular formula C29H28Cl2FN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane.

Molecular Properties

• Compound Name: 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
• PubChem CID: 157146417
• Molecular Formula: C29H28Cl2FN3O5
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.14
• IUPAC Name: 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
• SMILES: C.CCOc1cccc(CN2[C@@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
• InChI: InChI=1S/C28H24Cl2FN3O5.CH4/c1-2-39-18-6-3-5-16(13-18)15-33-23(11-12-35)26(34(37)38)24(19-7-4-8-21(30)25(19)31)28(33)20-10-9-17(29)14-22(20)32-27(28)36;/h3-10,12-14,23-24,26H,2,11,15H2,1H3,(H,32,36);1H4/t23-,24-,26+,28+;/m0./s1
• InChIKey: AKTGINDLVGDPGV-XHFXICPASA-N
• XLogP: 6.22
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane?

The IUPAC name of 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane (CID 157146417) is 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane.

What is the SMILES notation for 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane?

The canonical SMILES for 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane is C.CCOc1cccc(CN2[C@@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.

What is the InChIKey of 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane?

The InChIKey is AKTGINDLVGDPGV-XHFXICPASA-N. The full InChI is InChI=1S/C28H24Cl2FN3O5.CH4/c1-2-39-18-6-3-5-16(13-18)15-33-23(11-12-35)26(34(37)38)24(19-7-4-8-21(30)25(19)31)28(33)20-10-9-17(29)14-22(20)32-27(28)36;/h3-10,12-14,23-24,26H,2,11,15H2,1H3,(H,32,36);1H4/t23-,24-,26+,28+;/m0./s1.

What are the key properties of 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane?

2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane has a molecular weight of 588.46 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane is sourced from PubChem (CID 157146417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).