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

C56H50N6O6Si — CID 23844936

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

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23844936) has the molecular formula C56H50N6O6Si and a molecular weight of 931.14 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23844936
• Molecular Formula: C56H50N6O6Si
• Molecular Weight: 931.14 g/mol
• Exact Mass: 930.36
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-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(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C56H50N6O6Si/c1-34-52(69(3,4)42-23-21-41(67-2)22-24-42)49(26-28-59-33-38(27-29-63)57-58-59)68-56(34)45-31-40(62-48-19-9-14-37-12-7-17-44(51(37)48)54(62)65)20-25-46(45)60(55(56)66)32-35-10-5-15-39(30-35)61-47-18-8-13-36-11-6-16-43(50(36)47)53(61)64/h5-25,30-31,33-34,49,52,63H,26-29,32H2,1-4H3/t34-,49+,52-,56+/m0/s1
• InChIKey: SDOXIDGNRCRADY-WHSREUCRSA-N
• XLogP: 9.56
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.14
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23844936) is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-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'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-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(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1.

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

The InChIKey is SDOXIDGNRCRADY-WHSREUCRSA-N. The full InChI is InChI=1S/C56H50N6O6Si/c1-34-52(69(3,4)42-23-21-41(67-2)22-24-42)49(26-28-59-33-38(27-29-63)57-58-59)68-56(34)45-31-40(62-48-19-9-14-37-12-7-17-44(51(37)48)54(62)65)20-25-46(45)60(55(56)66)32-35-10-5-15-39(30-35)61-47-18-8-13-36-11-6-16-43(50(36)47)53(61)64/h5-25,30-31,33-34,49,52,63H,26-29,32H2,1-4H3/t34-,49+,52-,56+/m0/s1.

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

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 931.14 g/mol, XLogP of 9.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).