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

C39H42FN3O5Si — CID 23788285

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

N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23788285) has the molecular formula C39H42FN3O5Si and a molecular weight of 679.87 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23788285
• Molecular Formula: C39H42FN3O5Si
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.29
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)c3ccccc3)cc1)c1ccccc12
• InChI: InChI=1S/C39H42FN3O5Si/c1-27-36(49(2,3)40)34(24-35(45)42(22-23-44)25-28-12-6-4-7-13-28)48-39(27)32-16-10-11-17-33(32)43(38(39)47)26-29-18-20-31(21-19-29)41-37(46)30-14-8-5-9-15-30/h4-21,27,34,36,44H,22-26H2,1-3H3,(H,41,46)/t27-,34+,36-,39+/m1/s1
• InChIKey: WOGNWSGAUVSENJ-VJLFBTONSA-N
• XLogP: 6.67
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
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-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23788285) is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)c3ccccc3)cc1)c1ccccc12.

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

The InChIKey is WOGNWSGAUVSENJ-VJLFBTONSA-N. The full InChI is InChI=1S/C39H42FN3O5Si/c1-27-36(49(2,3)40)34(24-35(45)42(22-23-44)25-28-12-6-4-7-13-28)48-39(27)32-16-10-11-17-33(32)43(38(39)47)26-29-18-20-31(21-19-29)41-37(46)30-14-8-5-9-15-30/h4-21,27,34,36,44H,22-26H2,1-3H3,(H,41,46)/t27-,34+,36-,39+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 679.87 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23788285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).