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

C41H41FN8O5Si — CID 23758415

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23758415) has the molecular formula C41H41FN8O5Si and a molecular weight of 772.91 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23758415
• Molecular Formula: C41H41FN8O5Si
• Molecular Weight: 772.91 g/mol
• Exact Mass: 772.30
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(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](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(-n3[nH]c4ccccc4c3=O)cc12
• InChI: InChI=1S/C41H41FN8O5Si/c1-25-37(56(2,3)42)36(18-20-47-24-27(19-21-51)43-46-47)55-41(25)32-22-29(50-39(53)31-9-5-7-11-34(31)45-50)16-17-35(32)48(40(41)54)23-26-12-14-28(15-13-26)49-38(52)30-8-4-6-10-33(30)44-49/h4-17,22,24-25,36-37,44-45,51H,18-21,23H2,1-3H3/t25-,36+,37-,41+/m1/s1
• InChIKey: UOFJEIQMDXKRNT-RPEPROBFSA-N
• XLogP: 5.49
• TPSA: 156.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.91
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23758415) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(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](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(-n3[nH]c4ccccc4c3=O)cc12.

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

The InChIKey is UOFJEIQMDXKRNT-RPEPROBFSA-N. The full InChI is InChI=1S/C41H41FN8O5Si/c1-25-37(56(2,3)42)36(18-20-47-24-27(19-21-51)43-46-47)55-41(25)32-22-29(50-39(53)31-9-5-7-11-34(31)45-50)16-17-35(32)48(40(41)54)23-26-12-14-28(15-13-26)49-38(52)30-8-4-6-10-33(30)44-49/h4-17,22,24-25,36-37,44-45,51H,18-21,23H2,1-3H3/t25-,36+,37-,41+/m1/s1.

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 772.91 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23758415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).