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

C45H44ClN5O5Si — CID 23873552

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

(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873552) has the molecular formula C45H44ClN5O5Si and a molecular weight of 798.42 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873552
• Molecular Formula: C45H44ClN5O5Si
• Molecular Weight: 798.42 g/mol
• Exact Mass: 797.28
• IUPAC Name: (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(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(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C45H44ClN5O5Si/c1-28-42(57(3,4)35-18-16-34(55-2)17-19-35)40(21-23-49-27-32(22-24-52)47-48-49)56-45(28)37-25-31(46)13-20-38(37)50(44(45)54)26-29-11-14-33(15-12-29)51-39-10-6-8-30-7-5-9-36(41(30)39)43(51)53/h5-20,25,27-28,40,42,52H,21-24,26H2,1-4H3/t28-,40+,42-,45+/m1/s1
• InChIKey: RSNRDIIELRNMCP-OMDXRXSRSA-N
• XLogP: 7.77
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.42
LogP ≤ 5	7.77
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 (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23873552) is (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(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(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1.

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

The InChIKey is RSNRDIIELRNMCP-OMDXRXSRSA-N. The full InChI is InChI=1S/C45H44ClN5O5Si/c1-28-42(57(3,4)35-18-16-34(55-2)17-19-35)40(21-23-49-27-32(22-24-52)47-48-49)56-45(28)37-25-31(46)13-20-38(37)50(44(45)54)26-29-11-14-33(15-12-29)51-39-10-6-8-30-7-5-9-36(41(30)39)43(51)53/h5-20,25,27-28,40,42,52H,21-24,26H2,1-4H3/t28-,40+,42-,45+/m1/s1.

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

(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 798.42 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).