3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate

C24H29N3O6SSi — CID 150814395

IUPAC3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)=C(N)c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1
InChIInChI=1S/C24H29N3O6SSi/c1-32-23(28)21(24(29)33-16-17-8-6-5-7-9-17)22(25)18-10-11-20-19(14-18)15-26-27(20)34(30,31)12-13-35(2,3)4/h5-11,14-15H,12-13,16,25H2,1-4H3
InChIKeyKIOFCZHQFMAOIU-UHFFFAOYSA-N
MW515.66 g/mol
LogP3.14
Rot. Bonds9

About 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate

3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate (PubChem CID 150814395) has the molecular formula C24H29N3O6SSi and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate
PubChem CID150814395
Molecular FormulaC24H29N3O6SSi
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Name3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)=C(N)c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1
InChIInChI=1S/C24H29N3O6SSi/c1-32-23(28)21(24(29)33-16-17-8-6-5-7-9-17)22(25)18-10-11-20-19(14-18)15-26-27(20)34(30,31)12-13-35(2,3)4/h5-11,14-15H,12-13,16,25H2,1-4H3
InChIKeyKIOFCZHQFMAOIU-UHFFFAOYSA-N
XLogP3.14
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate
CID 58864345
methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58864410
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl 2-[(2R,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
CID 101069840
benzyl N-[3-hydroxy-3-[1-(oxan-2-yl)indazol-5-yl]propyl]carbamate
CID 175406283
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
methyl 1-chloroindazole-5-carboxylate
CID 175375288
N-(2-aminophenyl)-1-benzylindazole-5-carboxamide
CID 78325027
benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate
CID 170384841
methyl 3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
CID 15370769
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71846936

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate (CID 150814395) is 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate is COC(=O)C(C(=O)OCc1ccccc1)=C(N)c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate?
The InChIKey is KIOFCZHQFMAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6SSi/c1-32-23(28)21(24(29)33-16-17-8-6-5-7-9-17)22(25)18-10-11-20-19(14-18)15-26-27(20)34(30,31)12-13-35(2,3)4/h5-11,14-15H,12-13,16,25H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate?
3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate has a molecular weight of 515.66 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate is sourced from PubChem (CID 150814395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).