N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

C37H38FN3O5Si — CID 23872876

About N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23872876) has the molecular formula C37H38FN3O5Si and a molecular weight of 651.81 g/mol. Its IUPAC name is N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23872876
• Molecular Formula: C37H38FN3O5Si
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.26
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccccc3)c1)c1ccc(NC(=O)c3ccccc3)cc12
• InChI: InChI=1S/C37H38FN3O5Si/c1-24-33(47(2,3)38)32(19-20-42)46-37(24)30-22-29(40-35(44)27-14-8-5-9-15-27)17-18-31(30)41(36(37)45)23-25-11-10-16-28(21-25)39-34(43)26-12-6-4-7-13-26/h4-18,21-22,24,32-33,42H,19-20,23H2,1-3H3,(H,39,43)(H,40,44)/t24-,32+,33-,37+/m0/s1
• InChIKey: LXBOCLSCRXKZJP-KJXVLIPDSA-N
• XLogP: 6.90
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23872876) is N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

What is the SMILES notation for N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The canonical SMILES for N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccccc3)c1)c1ccc(NC(=O)c3ccccc3)cc12.

What is the InChIKey of N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The InChIKey is LXBOCLSCRXKZJP-KJXVLIPDSA-N. The full InChI is InChI=1S/C37H38FN3O5Si/c1-24-33(47(2,3)38)32(19-20-42)46-37(24)30-22-29(40-35(44)27-14-8-5-9-15-27)17-18-31(30)41(36(37)45)23-25-11-10-16-28(21-25)39-34(43)26-12-6-4-7-13-26/h4-18,21-22,24,32-33,42H,19-20,23H2,1-3H3,(H,39,43)(H,40,44)/t24-,32+,33-,37+/m0/s1.

What are the key properties of N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 651.81 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'R,4'S,5'R)-1-[(3-benzamidophenyl)methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23872876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).