ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate

C27H34N4O4Si — CID 171635989

IUPACethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(Oc2ccnc3c2cc(-c2cnn(C)c2)n3COCC[Si](C)(C)C)c1C
InChIInChI=1S/C27H34N4O4Si/c1-7-34-27(32)21-9-8-10-24(19(21)2)35-25-11-12-28-26-22(25)15-23(20-16-29-30(3)17-20)31(26)18-33-13-14-36(4,5)6/h8-12,15-17H,7,13-14,18H2,1-6H3
InChIKeyPQBYNPJWXUUCLL-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.03
Rot. Bonds10

About ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate

ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate (PubChem CID 171635989) has the molecular formula C27H34N4O4Si and a molecular weight of 506.68 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate
PubChem CID171635989
Molecular FormulaC27H34N4O4Si
Molecular Weight506.68 g/mol
Exact Mass506.23
IUPAC Nameethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(Oc2ccnc3c2cc(-c2cnn(C)c2)n3COCC[Si](C)(C)C)c1C
InChIInChI=1S/C27H34N4O4Si/c1-7-34-27(32)21-9-8-10-24(19(21)2)35-25-11-12-28-26-22(25)15-23(20-16-29-30(3)17-20)31(26)18-33-13-14-36(4,5)6/h8-12,15-17H,7,13-14,18H2,1-6H3
InChIKeyPQBYNPJWXUUCLL-UHFFFAOYSA-N
XLogP6.03
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid
CID 171635220
ethyl 2-methyl-3-(7-methylquinolin-4-yl)oxybenzoate
CID 167643901
2-[[4-(4-bromopyrazol-1-yl)-5-chloro-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 67002903
2-[(4-chloro-2-phenylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 58368344
[2-(2,6-difluorophenyl)-4-pyridinyl]-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanol
CID 66599715
2-[(4-chloro-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 21081676
4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
CID 170634931
ethyl 9-(2-trimethylsilylethoxymethyl)pyrido[3,4-b]indole-4-carboxylate
CID 10809190
6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-pyrrolidin-3-yl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426646
N-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzamide
CID 171635424
3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
CID 67330613
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate?
The IUPAC name of ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate (CID 171635989) is ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate is CCOC(=O)c1cccc(Oc2ccnc3c2cc(-c2cnn(C)c2)n3COCC[Si](C)(C)C)c1C.
What is the InChIKey of ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate?
The InChIKey is PQBYNPJWXUUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4Si/c1-7-34-27(32)21-9-8-10-24(19(21)2)35-25-11-12-28-26-22(25)15-23(20-16-29-30(3)17-20)31(26)18-33-13-14-36(4,5)6/h8-12,15-17H,7,13-14,18H2,1-6H3.
What are the key properties of ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate?
ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate has a molecular weight of 506.68 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoate is sourced from PubChem (CID 171635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).