[1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C28H36FN5O6Si — CID 23757427

About [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23757427) has the molecular formula C28H36FN5O6Si and a molecular weight of 585.71 g/mol. Its IUPAC name is [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23757427
• Molecular Formula: C28H36FN5O6Si
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.24
• IUPAC Name: [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C28H36FN5O6Si/c1-6-11-33-22-8-7-20(34-24(37)15-25(34)39-18(3)36)14-21(22)28(27(33)38)17(2)26(41(4,5)29)23(40-28)9-12-32-16-19(10-13-35)30-31-32/h6-8,14,16-17,23,25-26,35H,1,9-13,15H2,2-5H3/t17-,23+,25?,26-,28+/m0/s1
• InChIKey: DBAZBPAEYADFDC-MZBOILIPSA-N
• XLogP: 2.84
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23757427) is [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

What is the InChIKey of [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is DBAZBPAEYADFDC-MZBOILIPSA-N. The full InChI is InChI=1S/C28H36FN5O6Si/c1-6-11-33-22-8-7-20(34-24(37)15-25(34)39-18(3)36)14-21(22)28(27(33)38)17(2)26(41(4,5)29)23(40-28)9-12-32-16-19(10-13-35)30-31-32/h6-8,14,16-17,23,25-26,35H,1,9-13,15H2,2-5H3/t17-,23+,25?,26-,28+/m0/s1.

What are the key properties of [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

[1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 585.71 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23757427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).