ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate

C22H26N2O4SSi — CID 102530365

IUPACethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1c([Si](C)(C)C)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H26N2O4SSi/c1-6-28-22(25)16(2)15-19-20(30(3,4)5)18-13-10-14-23-21(18)24(19)29(26,27)17-11-8-7-9-12-17/h7-14H,2,6,15H2,1,3-5H3
InChIKeyGYOHVFXTWLEMMS-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate

ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate (PubChem CID 102530365) has the molecular formula C22H26N2O4SSi and a molecular weight of 442.61 g/mol. Its IUPAC name is ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
PubChem CID102530365
Molecular FormulaC22H26N2O4SSi
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Nameethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1c([Si](C)(C)C)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H26N2O4SSi/c1-6-28-22(25)16(2)15-19-20(30(3,4)5)18-13-10-14-23-21(18)24(19)29(26,27)17-11-8-7-9-12-17/h7-14H,2,6,15H2,1,3-5H3
InChIKeyGYOHVFXTWLEMMS-UHFFFAOYSA-N
XLogP3.48
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 11551917
CID 11551917
CID 11573475
CID 11573475
CID 11667741
CID 11667741
CID 71840188
CID 71840188
CID 135062556
CID 135062556
CID 15466612
CID 15466612
CID 15866753
CID 15866753
CID 58028135
CID 58028135
CID 11516530
CID 11516530
CID 11537894
CID 11537894
CID 11566799
CID 11566799
CID 11573813
CID 11573813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate (CID 102530365) is ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate is C=C(Cc1c([Si](C)(C)C)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The InChIKey is GYOHVFXTWLEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4SSi/c1-6-28-22(25)16(2)15-19-20(30(3,4)5)18-13-10-14-23-21(18)24(19)29(26,27)17-11-8-7-9-12-17/h7-14H,2,6,15H2,1,3-5H3.
What are the key properties of ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate has a molecular weight of 442.61 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzenesulfonyl)-3-trimethylsilylpyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 102530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).