(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C41H50BrN5O5Si — CID 23956996

About (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956996) has the molecular formula C41H50BrN5O5Si and a molecular weight of 800.87 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956996
• Molecular Formula: C41H50BrN5O5Si
• Molecular Weight: 800.87 g/mol
• Exact Mass: 799.28
• IUPAC Name: (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N5CCCCCCC5=O)cc4)c4ccc(Br)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C41H50BrN5O5Si/c1-28-39(53(3,4)34-17-15-33(51-2)16-18-34)37(20-23-45-27-31(21-24-48)43-44-45)52-41(28)35-25-30(42)12-19-36(35)47(40(41)50)26-29-10-13-32(14-11-29)46-22-8-6-5-7-9-38(46)49/h10-19,25,27-28,37,39,48H,5-9,20-24,26H2,1-4H3/t28-,37+,39-,41+/m0/s1
• InChIKey: DUVMIWGRVGSDRE-FYJKNIHMSA-N
• XLogP: 6.73
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23956996) is (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N5CCCCCCC5=O)cc4)c4ccc(Br)cc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is DUVMIWGRVGSDRE-FYJKNIHMSA-N. The full InChI is InChI=1S/C41H50BrN5O5Si/c1-28-39(53(3,4)34-17-15-33(51-2)16-18-34)37(20-23-45-27-31(21-24-48)43-44-45)52-41(28)35-25-30(42)12-19-36(35)47(40(41)50)26-29-10-13-32(14-11-29)46-22-8-6-5-7-9-38(46)49/h10-19,25,27-28,37,39,48H,5-9,20-24,26H2,1-4H3/t28-,37+,39-,41+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 800.87 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).