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

C35H40N4O6Si — CID 23816097

IUPACN-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
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(-n3[nH]c4ccccc4c3=O)ccc21
InChIInChI=1S/C35H40N4O6Si/c1-5-17-38-29-16-15-25(39-33(42)26-13-9-10-14-28(26)36-39)20-27(29)35(34(38)43)23(2)32(46(3,4)44)30(45-35)21-31(41)37(18-19-40)22-24-11-7-6-8-12-24/h5-16,20,23,30,32,36,40,44H,1,17-19,21-22H2,2-4H3/t23-,30+,32-,35+/m1/s1
InChIKeyYHIAJXREDHTRCE-FLONWXNSSA-N
MW640.81 g/mol
LogP4.06
Rot. Bonds10

About 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

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 (PubChem CID 23816097) has the molecular formula C35H40N4O6Si and a molecular weight of 640.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID23816097
Molecular FormulaC35H40N4O6Si
Molecular Weight640.81 g/mol
Exact Mass640.27
IUPAC NameN-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
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(-n3[nH]c4ccccc4c3=O)ccc21
InChIInChI=1S/C35H40N4O6Si/c1-5-17-38-29-16-15-25(39-33(42)26-13-9-10-14-28(26)36-39)20-27(29)35(34(38)43)23(2)32(46(3,4)44)30(45-35)21-31(41)37(18-19-40)22-24-11-7-6-8-12-24/h5-16,20,23,30,32,36,40,44H,1,17-19,21-22H2,2-4H3/t23-,30+,32-,35+/m1/s1
InChIKeyYHIAJXREDHTRCE-FLONWXNSSA-N
XLogP4.06
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844743
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816841
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
methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23984248
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
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
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
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23757490
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23757483
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23872515
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
CID 23900642
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23900261

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-2-oxo-5-(3-oxo-1H-indazol-2-yl)-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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(-n3[nH]c4ccccc4c3=O)ccc21.
What is the InChIKey of 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?
The InChIKey is YHIAJXREDHTRCE-FLONWXNSSA-N. The full InChI is InChI=1S/C35H40N4O6Si/c1-5-17-38-29-16-15-25(39-33(42)26-13-9-10-14-28(26)36-39)20-27(29)35(34(38)43)23(2)32(46(3,4)44)30(45-35)21-31(41)37(18-19-40)22-24-11-7-6-8-12-24/h5-16,20,23,30,32,36,40,44H,1,17-19,21-22H2,2-4H3/t23-,30+,32-,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 640.81 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 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-2-oxo-5-(3-oxo-1H-indazol-2-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23816097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).