N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C36H42FN3O6Si — CID 23872515

About N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23872515) has the molecular formula C36H42FN3O6Si and a molecular weight of 659.83 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23872515
• Molecular Formula: C36H42FN3O6Si
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C36H42FN3O6Si/c1-6-18-40-30-17-14-27(38-34(43)26-12-15-28(45-3)16-13-26)21-29(30)36(35(40)44)24(2)33(47(4,5)37)31(46-36)22-32(42)39(19-20-41)23-25-10-8-7-9-11-25/h6-17,21,24,31,33,41H,1,18-20,22-23H2,2-5H3,(H,38,43)/t24-,31+,33-,36+/m1/s1
• InChIKey: PZUKJOUXSKNDIH-FMLNLCJYSA-N
• XLogP: 5.67
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23872515) is N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21.

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

The InChIKey is PZUKJOUXSKNDIH-FMLNLCJYSA-N. The full InChI is InChI=1S/C36H42FN3O6Si/c1-6-18-40-30-17-14-27(38-34(43)26-12-15-28(45-3)16-13-26)21-29(30)36(35(40)44)24(2)33(47(4,5)37)31(46-36)22-32(42)39(19-20-41)23-25-10-8-7-9-11-25/h6-17,21,24,31,33,41H,1,18-20,22-23H2,2-5H3,(H,38,43)/t24-,31+,33-,36+/m1/s1.

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

N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 659.83 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23872515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).