N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide

C49H51N5O8Si — CID 23929293

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23929293) has the molecular formula C49H51N5O8Si and a molecular weight of 866.06 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
• PubChem CID: 23929293
• Molecular Formula: C49H51N5O8Si
• Molecular Weight: 866.06 g/mol
• Exact Mass: 865.35
• IUPAC Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4cccc(NC(=O)Cc5c[nH]c6ccccc56)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1
• InChI: InChI=1S/C49H51N5O8Si/c1-32-47(63(3,4)39-20-18-38(61-2)19-21-39)44(28-46(57)52(23-24-55)30-33-11-6-5-7-12-33)62-49(32)41-27-37(54(59)60)17-22-43(41)53(48(49)58)31-34-13-10-14-36(25-34)51-45(56)26-35-29-50-42-16-9-8-15-40(35)42/h5-22,25,27,29,32,44,47,50,55H,23-24,26,28,30-31H2,1-4H3,(H,51,56)/t32-,44+,47-,49+/m0/s1
• InChIKey: VSULKFRQDMBARY-WEPUPCBXSA-N
• XLogP: 7.44
• TPSA: 167.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.06
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide (CID 23929293) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4cccc(NC(=O)Cc5c[nH]c6ccccc56)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1.

What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The InChIKey is VSULKFRQDMBARY-WEPUPCBXSA-N. The full InChI is InChI=1S/C49H51N5O8Si/c1-32-47(63(3,4)39-20-18-38(61-2)19-21-39)44(28-46(57)52(23-24-55)30-33-11-6-5-7-12-33)62-49(32)41-27-37(54(59)60)17-22-43(41)53(48(49)58)31-34-13-10-14-36(25-34)51-45(56)26-35-29-50-42-16-9-8-15-40(35)42/h5-22,25,27,29,32,44,47,50,55H,23-24,26,28,30-31H2,1-4H3,(H,51,56)/t32-,44+,47-,49+/m0/s1.

What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide?

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 866.06 g/mol, XLogP of 7.44, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23929293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).