(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one

C20H26FIN4O3Si — CID 23956050

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (PubChem CID 23956050) has the molecular formula C20H26FIN4O3Si and a molecular weight of 544.44 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• PubChem CID: 23956050
• Molecular Formula: C20H26FIN4O3Si
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.08
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)Nc1ccc(I)cc12
• InChI: InChI=1S/C20H26FIN4O3Si/c1-12-18(30(2,3)21)17(6-8-26-11-14(7-9-27)24-25-26)29-20(12)15-10-13(22)4-5-16(15)23-19(20)28/h4-5,10-12,17-18,27H,6-9H2,1-3H3,(H,23,28)/t12-,17+,18-,20+/m0/s1
• InChIKey: HVJJJGBQSWXIGM-ZBZXEDRXSA-N
• XLogP: 3.23
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (CID 23956050) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)Nc1ccc(I)cc12.

What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The InChIKey is HVJJJGBQSWXIGM-ZBZXEDRXSA-N. The full InChI is InChI=1S/C20H26FIN4O3Si/c1-12-18(30(2,3)21)17(6-8-26-11-14(7-9-27)24-25-26)29-20(12)15-10-13(22)4-5-16(15)23-19(20)28/h4-5,10-12,17-18,27H,6-9H2,1-3H3,(H,23,28)/t12-,17+,18-,20+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one has a molecular weight of 544.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).