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

C32H36FN3O5Si — CID 23872372

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

N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23872372) has the molecular formula C32H36FN3O5Si and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23872372
• Molecular Formula: C32H36FN3O5Si
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)Nc1ccc(NC(=O)c3ccccc3)cc12
• InChI: InChI=1S/C32H36FN3O5Si/c1-21-29(42(2,3)33)27(19-28(38)36(16-17-37)20-22-10-6-4-7-11-22)41-32(21)25-18-24(14-15-26(25)35-31(32)40)34-30(39)23-12-8-5-9-13-23/h4-15,18,21,27,29,37H,16-17,19-20H2,1-3H3,(H,34,39)(H,35,40)/t21-,27+,29-,32+/m0/s1
• InChIKey: YYVHVGNUYBHNBK-IVRHHXQPSA-N
• XLogP: 5.08
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.08
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)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide (CID 23872372) is N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide.

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

The canonical SMILES for N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)Nc1ccc(NC(=O)c3ccccc3)cc12.

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

The InChIKey is YYVHVGNUYBHNBK-IVRHHXQPSA-N. The full InChI is InChI=1S/C32H36FN3O5Si/c1-21-29(42(2,3)33)27(19-28(38)36(16-17-37)20-22-10-6-4-7-11-22)41-32(21)25-18-24(14-15-26(25)35-31(32)40)34-30(39)23-12-8-5-9-13-23/h4-15,18,21,27,29,37H,16-17,19-20H2,1-3H3,(H,34,39)(H,35,40)/t21-,27+,29-,32+/m0/s1.

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

N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 589.74 g/mol, XLogP of 5.08, 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)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23872372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).