N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C28H35N3O7Si — CID 23872739

IUPACN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H35N3O7Si/c1-5-13-30-23-12-11-21(31(35)36)16-22(23)28(27(30)34)19(2)26(39(3,4)37)24(38-28)17-25(33)29(14-15-32)18-20-9-7-6-8-10-20/h5-12,16,19,24,26,32,37H,1,13-15,17-18H2,2-4H3/t19-,24+,26-,28+/m1/s1
InChIKeyKVICZXDQYMNPHZ-OZJYBUQCSA-N
MW553.69 g/mol
LogP3.34
Rot. Bonds10

About N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23872739) has the molecular formula C28H35N3O7Si and a molecular weight of 553.69 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23872739
Molecular FormulaC28H35N3O7Si
Molecular Weight553.69 g/mol
Exact Mass553.22
IUPAC NameN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H35N3O7Si/c1-5-13-30-23-12-11-21(31(35)36)16-22(23)28(27(30)34)19(2)26(39(3,4)37)24(38-28)17-25(33)29(14-15-32)18-20-9-7-6-8-10-20/h5-12,16,19,24,26,32,37H,1,13-15,17-18H2,2-4H3/t19-,24+,26-,28+/m1/s1
InChIKeyKVICZXDQYMNPHZ-OZJYBUQCSA-N
XLogP3.34
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901314
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985225
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23983973
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23817157
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816097
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901319
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23957139
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844351
[1-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23929320
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23845433
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985237
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956260

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23872739) is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is KVICZXDQYMNPHZ-OZJYBUQCSA-N. The full InChI is InChI=1S/C28H35N3O7Si/c1-5-13-30-23-12-11-21(31(35)36)16-22(23)28(27(30)34)19(2)26(39(3,4)37)24(38-28)17-25(33)29(14-15-32)18-20-9-7-6-8-10-20/h5-12,16,19,24,26,32,37H,1,13-15,17-18H2,2-4H3/t19-,24+,26-,28+/m1/s1.
What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 553.69 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23872739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).