N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C26H32FIN2O4Si — CID 23956138

IUPACN-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(C)c1ccc(I)cc12
InChIInChI=1S/C26H32FIN2O4Si/c1-17-24(35(3,4)27)22(15-23(32)30(12-13-31)16-18-8-6-5-7-9-18)34-26(17)20-14-19(28)10-11-21(20)29(2)25(26)33/h5-11,14,17,22,24,31H,12-13,15-16H2,1-4H3/t17-,22+,24-,26+/m0/s1
InChIKeyXAABDXFPTBRCIM-HEIHPFCESA-N
MW610.54 g/mol
LogP4.45
Rot. Bonds7

About N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23956138) has the molecular formula C26H32FIN2O4Si and a molecular weight of 610.54 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23956138
Molecular FormulaC26H32FIN2O4Si
Molecular Weight610.54 g/mol
Exact Mass610.12
IUPAC NameN-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(C)c1ccc(I)cc12
InChIInChI=1S/C26H32FIN2O4Si/c1-17-24(35(3,4)27)22(15-23(32)30(12-13-31)16-18-8-6-5-7-9-18)34-26(17)20-14-19(28)10-11-21(20)29(2)25(26)33/h5-11,14,17,22,24,31H,12-13,15-16H2,1-4H3/t17-,22+,24-,26+/m0/s1
InChIKeyXAABDXFPTBRCIM-HEIHPFCESA-N
XLogP4.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-iodo-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872360
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-chloro-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844344
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23956139
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956148
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-5-chloro-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23873363
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23815664
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23758017
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956454
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872396
N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23873836
[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23786733
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956142

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23956138) is N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(C)c1ccc(I)cc12.
What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is XAABDXFPTBRCIM-HEIHPFCESA-N. The full InChI is InChI=1S/C26H32FIN2O4Si/c1-17-24(35(3,4)27)22(15-23(32)30(12-13-31)16-18-8-6-5-7-9-18)34-26(17)20-14-19(28)10-11-21(20)29(2)25(26)33/h5-11,14,17,22,24,31H,12-13,15-16H2,1-4H3/t17-,22+,24-,26+/m0/s1.
What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 610.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23956138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).