(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one

C19H28N2O4Si — CID 58395961

IUPAC(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one
SMILESCCOc1ccnc2c1c(/C(O)=C/C(C)=O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C19H28N2O4Si/c1-6-25-17-7-8-20-19-18(17)15(16(23)11-14(2)22)12-21(19)13-24-9-10-26(3,4)5/h7-8,11-12,23H,6,9-10,13H2,1-5H3/b16-11-
InChIKeyPPCUODHQXDXKHF-WJDWOHSUSA-N
MW376.53 g/mol
LogP4.24
Rot. Bonds9

About (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one

(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one (PubChem CID 58395961) has the molecular formula C19H28N2O4Si and a molecular weight of 376.53 g/mol. Its IUPAC name is (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one
PubChem CID58395961
Molecular FormulaC19H28N2O4Si
Molecular Weight376.53 g/mol
Exact Mass376.18
IUPAC Name(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one
SMILESCCOc1ccnc2c1c(/C(O)=C/C(C)=O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C19H28N2O4Si/c1-6-25-17-7-8-20-19-18(17)15(16(23)11-14(2)22)12-21(19)13-24-9-10-26(3,4)5/h7-8,11-12,23H,6,9-10,13H2,1-5H3/b16-11-
InChIKeyPPCUODHQXDXKHF-WJDWOHSUSA-N
XLogP4.24
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one (CID 58395961) is (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one is CCOc1ccnc2c1c(/C(O)=C/C(C)=O)cn2COCC[Si](C)(C)C.
What is the InChIKey of (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one?
The InChIKey is PPCUODHQXDXKHF-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H28N2O4Si/c1-6-25-17-7-8-20-19-18(17)15(16(23)11-14(2)22)12-21(19)13-24-9-10-26(3,4)5/h7-8,11-12,23H,6,9-10,13H2,1-5H3/b16-11-.
What are the key properties of (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one?
(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one has a molecular weight of 376.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 58395961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).