N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C39H41BrN4O6Si — CID 23816841

About N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23816841) has the molecular formula C39H41BrN4O6Si and a molecular weight of 769.77 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23816841
• Molecular Formula: C39H41BrN4O6Si
• Molecular Weight: 769.77 g/mol
• Exact Mass: 768.20
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C39H41BrN4O6Si/c1-25-36(51(2,3)49)34(22-35(46)42(19-20-45)23-26-9-5-4-6-10-26)50-39(25)31-21-28(40)15-18-33(31)43(38(39)48)24-27-13-16-29(17-14-27)44-37(47)30-11-7-8-12-32(30)41-44/h4-18,21,25,34,36,41,45,49H,19-20,22-24H2,1-3H3/t25-,34+,36-,39+/m0/s1
• InChIKey: OTISKTGVVMEMQJ-JWMPDTHWSA-N
• XLogP: 5.84
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23816841) is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(Br)cc12.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is OTISKTGVVMEMQJ-JWMPDTHWSA-N. The full InChI is InChI=1S/C39H41BrN4O6Si/c1-25-36(51(2,3)49)34(22-35(46)42(19-20-45)23-26-9-5-4-6-10-26)50-39(25)31-21-28(40)15-18-33(31)43(38(39)48)24-27-13-16-29(17-14-27)44-37(47)30-11-7-8-12-32(30)41-44/h4-18,21,25,34,36,41,45,49H,19-20,22-24H2,1-3H3/t25-,34+,36-,39+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 769.77 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23816841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).