N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C30H31IN2O4 — CID 23930431

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

N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23930431) has the molecular formula C30H31IN2O4 and a molecular weight of 610.49 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23930431
• Molecular Formula: C30H31IN2O4
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.13
• IUPAC Name: N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@@H]1C[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(I)cc12
• InChI: InChI=1S/C30H31IN2O4/c1-21-16-25(18-28(35)32(14-15-34)19-22-8-4-2-5-9-22)37-30(21)26-17-24(31)12-13-27(26)33(29(30)36)20-23-10-6-3-7-11-23/h2-13,17,21,25,34H,14-16,18-20H2,1H3/t21-,25-,30+/m1/s1
• InChIKey: XULHAQNVGAWXBQ-UIQPELRASA-N
• XLogP: 4.87
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23930431) is N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

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

The canonical SMILES for N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1C[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(I)cc12.

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

The InChIKey is XULHAQNVGAWXBQ-UIQPELRASA-N. The full InChI is InChI=1S/C30H31IN2O4/c1-21-16-25(18-28(35)32(14-15-34)19-22-8-4-2-5-9-22)37-30(21)26-17-24(31)12-13-27(26)33(29(30)36)20-23-10-6-3-7-11-23/h2-13,17,21,25,34H,14-16,18-20H2,1H3/t21-,25-,30+/m1/s1.

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

N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 610.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23930431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).