(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one

C29H36FIN2O5Si — CID 23985314

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23985314) has the molecular formula C29H36FIN2O5Si and a molecular weight of 666.60 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23985314
• Molecular Formula: C29H36FIN2O5Si
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.14
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1ccc(I)cc1
• InChI: InChI=1S/C29H36FIN2O5Si/c1-18-27(39(3,4)30)25(15-26(35)32-13-5-6-21(32)17-34)38-29(18)23-14-22(37-2)11-12-24(23)33(28(29)36)16-19-7-9-20(31)10-8-19/h7-12,14,18,21,25,27,34H,5-6,13,15-17H2,1-4H3/t18-,21+,25+,27-,29+/m1/s1
• InChIKey: NCCSIAPOOOUIKL-SZFNWTDGSA-N
• XLogP: 4.99
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23985314) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1ccc(I)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is NCCSIAPOOOUIKL-SZFNWTDGSA-N. The full InChI is InChI=1S/C29H36FIN2O5Si/c1-18-27(39(3,4)30)25(15-26(35)32-13-5-6-21(32)17-34)38-29(18)23-14-22(37-2)11-12-24(23)33(28(29)36)16-19-7-9-20(31)10-8-19/h7-12,14,18,21,25,27,34H,5-6,13,15-17H2,1-4H3/t18-,21+,25+,27-,29+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 666.60 g/mol, XLogP of 4.99, 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23985314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).