(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C30H32FN3O4Si — CID 23873187

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873187) has the molecular formula C30H32FN3O4Si and a molecular weight of 545.69 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873187
• Molecular Formula: C30H32FN3O4Si
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.21
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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(Cc1cccc(-n3[nH]c4ccccc4c3=O)c1)c1ccccc12
• InChI: InChI=1S/C30H32FN3O4Si/c1-19-27(39(2,3)31)26(15-16-35)38-30(19)23-12-5-7-14-25(23)33(29(30)37)18-20-9-8-10-21(17-20)34-28(36)22-11-4-6-13-24(22)32-34/h4-14,17,19,26-27,32,35H,15-16,18H2,1-3H3/t19-,26+,27-,30+/m0/s1
• InChIKey: GTAIKBXDTVCZCY-JDBDPAOTSA-N
• XLogP: 5.02
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23873187) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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(Cc1cccc(-n3[nH]c4ccccc4c3=O)c1)c1ccccc12.

What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is GTAIKBXDTVCZCY-JDBDPAOTSA-N. The full InChI is InChI=1S/C30H32FN3O4Si/c1-19-27(39(2,3)31)26(15-16-35)38-30(19)23-12-5-7-14-25(23)33(29(30)37)18-20-9-8-10-21(17-20)34-28(36)22-11-4-6-13-24(22)32-34/h4-14,17,19,26-27,32,35H,15-16,18H2,1-3H3/t19-,26+,27-,30+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 545.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).