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

C33H39IN2O5Si — CID 23872360

IUPACN-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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4ccc(I)cc43)[C@H]2C)cc1
InChIInChI=1S/C33H39IN2O5Si/c1-22-31(42(4,5)26-14-12-25(40-3)13-15-26)29(20-30(38)36(17-18-37)21-23-9-7-6-8-10-23)41-33(22)27-19-24(34)11-16-28(27)35(2)32(33)39/h6-16,19,22,29,31,37H,17-18,20-21H2,1-5H3/t22-,29+,31-,33+/m0/s1
InChIKeyNQDZVIRCWJOZMQ-ZVTQMECVSA-N
MW698.67 g/mol
LogP4.90
Rot. Bonds9

About 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

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 (PubChem CID 23872360) has the molecular formula C33H39IN2O5Si and a molecular weight of 698.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID23872360
Molecular FormulaC33H39IN2O5Si
Molecular Weight698.67 g/mol
Exact Mass698.17
IUPAC NameN-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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4ccc(I)cc43)[C@H]2C)cc1
InChIInChI=1S/C33H39IN2O5Si/c1-22-31(42(4,5)26-14-12-25(40-3)13-15-26)29(20-30(38)36(17-18-37)21-23-9-7-6-8-10-23)41-33(22)27-19-24(34)11-16-28(27)35(2)32(33)39/h6-16,19,22,29,31,37H,17-18,20-21H2,1-5H3/t22-,29+,31-,33+/m0/s1
InChIKeyNQDZVIRCWJOZMQ-ZVTQMECVSA-N
XLogP4.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.67
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872364
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23900300
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-(N-formylanilino)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23900303
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
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757591
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872479
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23757648
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23816814
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23873357
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23873342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4ccc(I)cc43)[C@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is NQDZVIRCWJOZMQ-ZVTQMECVSA-N. The full InChI is InChI=1S/C33H39IN2O5Si/c1-22-31(42(4,5)26-14-12-25(40-3)13-15-26)29(20-30(38)36(17-18-37)21-23-9-7-6-8-10-23)41-33(22)27-19-24(34)11-16-28(27)35(2)32(33)39/h6-16,19,22,29,31,37H,17-18,20-21H2,1-5H3/t22-,29+,31-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 698.67 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23872360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).