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

C41H44BrN5O5Si — CID 23758853

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

N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide (PubChem CID 23758853) has the molecular formula C41H44BrN5O5Si and a molecular weight of 794.82 g/mol. Its IUPAC name is N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide.

Molecular Properties

• Compound Name: N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
• PubChem CID: 23758853
• Molecular Formula: C41H44BrN5O5Si
• Molecular Weight: 794.82 g/mol
• Exact Mass: 793.23
• IUPAC Name: N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N(C=O)c5ccccc5)cc4)c4ccc(Br)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C41H44BrN5O5Si/c1-28-39(53(3,4)35-17-15-34(51-2)16-18-35)38(20-22-45-26-31(21-23-48)43-44-45)52-41(28)36-24-30(42)12-19-37(36)46(40(41)50)25-29-10-13-33(14-11-29)47(27-49)32-8-6-5-7-9-32/h5-19,24,26-28,38-39,48H,20-23,25H2,1-4H3/t28-,38+,39-,41+/m0/s1
• InChIKey: BAOOYFUCYSQNFG-HXDJQQQESA-N
• XLogP: 6.73
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.82
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide (CID 23758853) is N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide.

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

The canonical SMILES for N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N(C=O)c5ccccc5)cc4)c4ccc(Br)cc43)[C@H]2C)cc1.

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

The InChIKey is BAOOYFUCYSQNFG-HXDJQQQESA-N. The full InChI is InChI=1S/C41H44BrN5O5Si/c1-28-39(53(3,4)35-17-15-34(51-2)16-18-35)38(20-22-45-26-31(21-23-48)43-44-45)52-41(28)36-24-30(42)12-19-37(36)46(40(41)50)25-29-10-13-33(14-11-29)47(27-49)32-8-6-5-7-9-32/h5-19,24,26-28,38-39,48H,20-23,25H2,1-4H3/t28-,38+,39-,41+/m0/s1.

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

N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide has a molecular weight of 794.82 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide is sourced from PubChem (CID 23758853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).