methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate

C24H29N3O6SSi — CID 58864345

IUPACmethyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O6SSi/c1-32-23(28)21(26-24(29)33-17-18-8-6-5-7-9-18)15-19-10-11-22-20(14-19)16-25-27(22)34(30,31)12-13-35(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,26,29)/b21-15+
InChIKeyKQLIKTLGUKTUMN-RCCKNPSSSA-N
MW515.66 g/mol
LogP3.99
Rot. Bonds9

About methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate

methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate (PubChem CID 58864345) has the molecular formula C24H29N3O6SSi and a molecular weight of 515.66 g/mol. Its IUPAC name is methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate
PubChem CID58864345
Molecular FormulaC24H29N3O6SSi
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Namemethyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O6SSi/c1-32-23(28)21(26-24(29)33-17-18-8-6-5-7-9-18)15-19-10-11-22-20(14-19)16-25-27(22)34(30,31)12-13-35(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,26,29)/b21-15+
InChIKeyKQLIKTLGUKTUMN-RCCKNPSSSA-N
XLogP3.99
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl 2-[amino-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]methylidene]propanedioate
CID 150814395
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
benzyl N-[3-(1-methylindazol-6-yl)prop-2-enyl]carbamate
CID 169471789
methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 67368257
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58864410

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate (CID 58864345) is methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate is COC(=O)/C(=C\c1ccc2c(cnn2S(=O)(=O)CC[Si](C)(C)C)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate?
The InChIKey is KQLIKTLGUKTUMN-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H29N3O6SSi/c1-32-23(28)21(26-24(29)33-17-18-8-6-5-7-9-18)15-19-10-11-22-20(14-19)16-25-27(22)34(30,31)12-13-35(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,26,29)/b21-15+.
What are the key properties of methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate?
methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate has a molecular weight of 515.66 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(phenylmethoxycarbonylamino)-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]prop-2-enoate is sourced from PubChem (CID 58864345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).