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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

C54H72BN7O12Si — CID 160952021

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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2nc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H43N5O6Si.C21H29BN2O6/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;1-9-27-17(25)15-12-13-14(24(15)18(26)28-19(2,3)4)10-11-16(23-13)22-29-20(5,6)21(7,8)30-22/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;10-12H,9H2,1-8H3
InChIKeySVWPJCRPHHPLOE-UHFFFAOYSA-N
MW1050.10 g/mol
LogP9.99
Rot. Bonds15

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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (PubChem CID 160952021) has the molecular formula C54H72BN7O12Si and a molecular weight of 1050.10 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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
PubChem CID160952021
Molecular FormulaC54H72BN7O12Si
Molecular Weight1050.10 g/mol
Exact Mass1049.51
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2nc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H43N5O6Si.C21H29BN2O6/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;1-9-27-17(25)15-12-13-14(24(15)18(26)28-19(2,3)4)10-11-16(23-13)22-29-20(5,6)21(7,8)30-22/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;10-12H,9H2,1-8H3
InChIKeySVWPJCRPHHPLOE-UHFFFAOYSA-N
XLogP9.99
TPSA216.31 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.10
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate with MolForge

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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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (CID 160952021) 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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2nc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(=O)OC(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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
The InChIKey is SVWPJCRPHHPLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6Si.C21H29BN2O6/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;1-9-27-17(25)15-12-13-14(24(15)18(26)28-19(2,3)4)10-11-16(23-13)22-29-20(5,6)21(7,8)30-22/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3;10-12H,9H2,1-8H3.
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate has a molecular weight of 1050.10 g/mol, XLogP of 9.99, 15 rotatable bonds, 0 hydrogen bond donors, and 19 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;1-O-tert-butyl 2-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 160952021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).