N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C32H36IN3O7Si — CID 23985225

About N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23985225) has the molecular formula C32H36IN3O7Si and a molecular weight of 729.64 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23985225
• Molecular Formula: C32H36IN3O7Si
• Molecular Weight: 729.64 g/mol
• Exact Mass: 729.14
• IUPAC Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[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(I)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C32H36IN3O7Si/c1-21-30(44(2,3)42)28(18-29(38)34(15-16-37)19-22-7-5-4-6-8-22)43-32(21)26-17-25(36(40)41)13-14-27(26)35(31(32)39)20-23-9-11-24(33)12-10-23/h4-14,17,21,28,30,37,42H,15-16,18-20H2,1-3H3/t21-,28+,30-,32+/m1/s1
• InChIKey: LSKIZMBLJHQLRG-HEOISILCSA-N
• XLogP: 4.96
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23985225) is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[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(I)cc1)c1ccc([N+](=O)[O-])cc12.

What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is LSKIZMBLJHQLRG-HEOISILCSA-N. The full InChI is InChI=1S/C32H36IN3O7Si/c1-21-30(44(2,3)42)28(18-29(38)34(15-16-37)19-22-7-5-4-6-8-22)43-32(21)26-17-25(36(40)41)13-14-27(26)35(31(32)39)20-23-9-11-24(33)12-10-23/h4-14,17,21,28,30,37,42H,15-16,18-20H2,1-3H3/t21-,28+,30-,32+/m1/s1.

What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 729.64 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23985225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).