(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

C23H26FIN2O5Si — CID 23957248

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23957248) has the molecular formula C23H26FIN2O5Si and a molecular weight of 584.46 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23957248
• Molecular Formula: C23H26FIN2O5Si
• Molecular Weight: 584.46 g/mol
• Exact Mass: 584.06
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C23H26FIN2O5Si/c1-14-21(33(2,3)24)20(10-11-28)32-23(14)18-12-17(27(30)31)8-9-19(18)26(22(23)29)13-15-4-6-16(25)7-5-15/h4-9,12,14,20-21,28H,10-11,13H2,1-3H3/t14-,20+,21-,23+/m1/s1
• InChIKey: SVJHKNPCEQJNNO-BIRVRANTSA-N
• XLogP: 4.90
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23957248) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The InChIKey is SVJHKNPCEQJNNO-BIRVRANTSA-N. The full InChI is InChI=1S/C23H26FIN2O5Si/c1-14-21(33(2,3)24)20(10-11-28)32-23(14)18-12-17(27(30)31)8-9-19(18)26(22(23)29)13-15-4-6-16(25)7-5-15/h4-9,12,14,20-21,28H,10-11,13H2,1-3H3/t14-,20+,21-,23+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 584.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(4-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23957248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).