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

C28H33FIN3O6Si — CID 23873808

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873808) has the molecular formula C28H33FIN3O6Si and a molecular weight of 681.58 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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873808
• Molecular Formula: C28H33FIN3O6Si
• Molecular Weight: 681.58 g/mol
• Exact Mass: 681.12
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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(I)c1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C28H33FIN3O6Si/c1-17-26(40(2,3)29)24(14-25(35)31-11-5-8-21(31)16-34)39-28(17)22-13-20(33(37)38)9-10-23(22)32(27(28)36)15-18-6-4-7-19(30)12-18/h4,6-7,9-10,12-13,17,21,24,26,34H,5,8,11,14-16H2,1-3H3/t17-,21+,24+,26-,28+/m1/s1
• InChIKey: CQLAMKBMMIDUBA-CQFZWMIZSA-N
• XLogP: 4.89
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23873808) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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(I)c1)c1ccc([N+](=O)[O-])cc12.

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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The InChIKey is CQLAMKBMMIDUBA-CQFZWMIZSA-N. The full InChI is InChI=1S/C28H33FIN3O6Si/c1-17-26(40(2,3)29)24(14-25(35)31-11-5-8-21(31)16-34)39-28(17)22-13-20(33(37)38)9-10-23(22)32(27(28)36)15-18-6-4-7-19(30)12-18/h4,6-7,9-10,12-13,17,21,24,26,34H,5,8,11,14-16H2,1-3H3/t17-,21+,24+,26-,28+/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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 681.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).