1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C59H74N10O10Si2 — CID 158410781

IUPAC1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.Cc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)CCc2ccncc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C33H43N5O6Si.C26H31N5O4Si/c1-9-43-31(40)27-20-25-26(38(27)32(41)44-33(3,4)5)12-11-24(35-25)29-22(2)37(21-42-18-19-45(6,7)8)30(36-29)28(39)13-10-23-14-16-34-17-15-23;1-17-24(20-7-6-19-21(29-20)15-22(28-19)26(33)34)30-25(31(17)16-35-13-14-36(2,3)4)23(32)8-5-18-9-11-27-12-10-18/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;6-7,9-12,15,28H,5,8,13-14,16H2,1-4H3,(H,33,34)
InChIKeyGZGZWBGKAGIVNZ-UHFFFAOYSA-N
MW1139.47 g/mol
LogP11.65
Rot. Bonds23

About 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 158410781) has the molecular formula C59H74N10O10Si2 and a molecular weight of 1139.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID158410781
Molecular FormulaC59H74N10O10Si2
Molecular Weight1139.47 g/mol
Exact Mass1138.51
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.Cc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)CCc2ccncc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C33H43N5O6Si.C26H31N5O4Si/c1-9-43-31(40)27-20-25-26(38(27)32(41)44-33(3,4)5)12-11-24(35-25)29-22(2)37(21-42-18-19-45(6,7)8)30(36-29)28(39)13-10-23-14-16-34-17-15-23;1-17-24(20-7-6-19-21(29-20)15-22(28-19)26(33)34)30-25(31(17)16-35-13-14-36(2,3)4)23(32)8-5-18-9-11-27-12-10-18/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;6-7,9-12,15,28H,5,8,13-14,16H2,1-4H3,(H,33,34)
InChIKeyGZGZWBGKAGIVNZ-UHFFFAOYSA-N
XLogP11.65
TPSA250.42 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.47
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 20614347
5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 58506113
1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
CID 58506115
ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58506232
1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
CID 66989741
5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 90291022
1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
CID 91351944
5-[5-Methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid
CID 123947493
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(3-methylimidazol-4-yl)-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;6-methyl-2-(3-methylimidazol-4-yl)-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 157227516
8,9-dimethylpurine-6-carboxylic acid;6,7-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxylic acid;8-(3-hydroxypropyl)-9-methylpurine-6-carboxylic acid;5-isocyano-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylic acid;9-methyl-8-(morpholin-4-ylmethyl)purine-6-carboxylic acid;7-methyl-6-(3-piperidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 157431501
CID 157603733
CID 157603733
ethyl 1H-pyrrolo[3,2-b]pyridine-2-carboxylate;ethyl 1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate;[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
CID 157900857

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 158410781) is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is CCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.Cc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)CCc2ccncc2)n1COCC[Si](C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is GZGZWBGKAGIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6Si.C26H31N5O4Si/c1-9-43-31(40)27-20-25-26(38(27)32(41)44-33(3,4)5)12-11-24(35-25)29-22(2)37(21-42-18-19-45(6,7)8)30(36-29)28(39)13-10-23-14-16-34-17-15-23;1-17-24(20-7-6-19-21(29-20)15-22(28-19)26(33)34)30-25(31(17)16-35-13-14-36(2,3)4)23(32)8-5-18-9-11-27-12-10-18/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;6-7,9-12,15,28H,5,8,13-14,16H2,1-4H3,(H,33,34).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 1139.47 g/mol, XLogP of 11.65, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate;5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 158410781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).