(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C32H40BrFN4O5Si — CID 23929677

About (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23929677) has the molecular formula C32H40BrFN4O5Si and a molecular weight of 687.68 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23929677
• Molecular Formula: C32H40BrFN4O5Si
• Molecular Weight: 687.68 g/mol
• Exact Mass: 686.19
• IUPAC Name: (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1cccc(N3CCNCC3=O)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C32H40BrFN4O5Si/c1-20-30(44(2,3)34)27(16-28(40)36-12-5-8-24(36)19-39)43-32(20)25-15-22(33)9-10-26(25)38(31(32)42)18-21-6-4-7-23(14-21)37-13-11-35-17-29(37)41/h4,6-7,9-10,14-15,20,24,27,30,35,39H,5,8,11-13,16-19H2,1-3H3/t20-,24+,27+,30-,32+/m1/s1
• InChIKey: KYRBKRMCQHDHRL-DEHXEVJSSA-N
• XLogP: 4.08
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23929677) is (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1cccc(N3CCNCC3=O)c1)c1ccc(Br)cc12.

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

The InChIKey is KYRBKRMCQHDHRL-DEHXEVJSSA-N. The full InChI is InChI=1S/C32H40BrFN4O5Si/c1-20-30(44(2,3)34)27(16-28(40)36-12-5-8-24(36)19-39)43-32(20)25-15-22(33)9-10-26(25)38(31(32)42)18-21-6-4-7-23(14-21)37-13-11-35-17-29(37)41/h4,6-7,9-10,14-15,20,24,27,30,35,39H,5,8,11-13,16-19H2,1-3H3/t20-,24+,27+,30-,32+/m1/s1.

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

(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 687.68 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23929677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).