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

C26H30FIN4O3Si — CID 23900590

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (PubChem CID 23900590) has the molecular formula C26H30FIN4O3Si and a molecular weight of 620.54 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• PubChem CID: 23900590
• Molecular Formula: C26H30FIN4O3Si
• Molecular Weight: 620.54 g/mol
• Exact Mass: 620.11
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)Nc1ccc(I)cc12
• InChI: InChI=1S/C26H30FIN4O3Si/c1-16-24(36(2,3)27)23(35-26(16)20-13-18(28)9-10-21(20)29-25(26)34)11-12-32-14-22(30-31-32)19(15-33)17-7-5-4-6-8-17/h4-10,13-14,16,19,23-24,33H,11-12,15H2,1-3H3,(H,29,34)/t16-,19?,23+,24-,26+/m1/s1
• InChIKey: SYRVLUCNNWPBMV-MGOVPPLXSA-N
• XLogP: 4.82
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	4.82
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 (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (CID 23900590) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)Nc1ccc(I)cc12.

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

The InChIKey is SYRVLUCNNWPBMV-MGOVPPLXSA-N. The full InChI is InChI=1S/C26H30FIN4O3Si/c1-16-24(36(2,3)27)23(35-26(16)20-13-18(28)9-10-21(20)29-25(26)34)11-12-32-14-22(30-31-32)19(15-33)17-7-5-4-6-8-17/h4-10,13-14,16,19,23-24,33H,11-12,15H2,1-3H3,(H,29,34)/t16-,19?,23+,24-,26+/m1/s1.

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one has a molecular weight of 620.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-iodo-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).