(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C31H41FN2O5Si — CID 23759176

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759176) has the molecular formula C31H41FN2O5Si and a molecular weight of 568.76 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23759176
• Molecular Formula: C31H41FN2O5Si
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.28
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1cccc(N2CCCCCCC2=O)c1
• InChI: InChI=1S/C31H41FN2O5Si/c1-21-29(40(3,4)32)27(15-17-35)39-31(21)25-19-24(38-2)13-14-26(25)34(30(31)37)20-22-10-9-11-23(18-22)33-16-8-6-5-7-12-28(33)36/h9-11,13-14,18-19,21,27,29,35H,5-8,12,15-17,20H2,1-4H3/t21-,27+,29-,31+/m1/s1
• InChIKey: NEWUJATWHGSCDS-NFZXEAEESA-N
• XLogP: 5.70
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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 (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23759176) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@]1(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1cccc(N2CCCCCCC2=O)c1.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is NEWUJATWHGSCDS-NFZXEAEESA-N. The full InChI is InChI=1S/C31H41FN2O5Si/c1-21-29(40(3,4)32)27(15-17-35)39-31(21)25-19-24(38-2)13-14-26(25)34(30(31)37)20-22-10-9-11-23(18-22)33-16-8-6-5-7-12-28(33)36/h9-11,13-14,18-19,21,27,29,35H,5-8,12,15-17,20H2,1-4H3/t21-,27+,29-,31+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 568.76 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).