(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C46H48BrN5O6Si — CID 23817059

About (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23817059) has the molecular formula C46H48BrN5O6Si and a molecular weight of 874.91 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23817059
• Molecular Formula: C46H48BrN5O6Si
• Molecular Weight: 874.91 g/mol
• Exact Mass: 873.26
• IUPAC Name: (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(Cc4ccc(-n5cccc(OC)c5=O)cc4)c4ccc(Br)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C46H48BrN5O6Si/c1-30-43(59(4,5)36-20-18-35(56-2)19-21-36)41(23-25-50-28-39(48-49-50)37(29-53)32-10-7-6-8-11-32)58-46(30)38-26-33(47)15-22-40(38)52(45(46)55)27-31-13-16-34(17-14-31)51-24-9-12-42(57-3)44(51)54/h6-22,24,26,28,30,37,41,43,53H,23,25,27,29H2,1-5H3/t30-,37?,41+,43-,46+/m1/s1
• InChIKey: QJTGETPDICFWLC-QANHKNORSA-N
• XLogP: 7.19
• TPSA: 120.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.91
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23817059) is (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(Cc4ccc(-n5cccc(OC)c5=O)cc4)c4ccc(Br)cc43)[C@@H]2C)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is QJTGETPDICFWLC-QANHKNORSA-N. The full InChI is InChI=1S/C46H48BrN5O6Si/c1-30-43(59(4,5)36-20-18-35(56-2)19-21-36)41(23-25-50-28-39(48-49-50)37(29-53)32-10-7-6-8-11-32)58-46(30)38-26-33(47)15-22-40(38)52(45(46)55)27-31-13-16-34(17-14-31)51-24-9-12-42(57-3)44(51)54/h6-22,24,26,28,30,37,41,43,53H,23,25,27,29H2,1-5H3/t30-,37?,41+,43-,46+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 874.91 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23817059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).