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

C30H39FN2O4Si — CID 23845580

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845580) has the molecular formula C30H39FN2O4Si and a molecular weight of 538.74 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845580
• Molecular Formula: C30H39FN2O4Si
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.27
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1cccc(N3CCCCCCC3=O)c1)c1ccccc12
• InChI: InChI=1S/C30H39FN2O4Si/c1-21-28(38(2,3)31)26(16-18-34)37-30(21)24-13-7-8-14-25(24)33(29(30)36)20-22-11-10-12-23(19-22)32-17-9-5-4-6-15-27(32)35/h7-8,10-14,19,21,26,28,34H,4-6,9,15-18,20H2,1-3H3/t21-,26+,28-,30+/m1/s1
• InChIKey: PPFRTYYTQXWIOY-TXQUKWATSA-N
• XLogP: 5.69
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23845580) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-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)-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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1cccc(N3CCCCCCC3=O)c1)c1ccccc12.

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

The InChIKey is PPFRTYYTQXWIOY-TXQUKWATSA-N. The full InChI is InChI=1S/C30H39FN2O4Si/c1-21-28(38(2,3)31)26(16-18-34)37-30(21)24-13-7-8-14-25(24)33(29(30)36)20-22-11-10-12-23(19-22)32-17-9-5-4-6-15-27(32)35/h7-8,10-14,19,21,26,28,34H,4-6,9,15-18,20H2,1-3H3/t21-,26+,28-,30+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 538.74 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).