2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

C51H55BrN6O8Si — CID 87337248

IUPAC2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
SMILESCOc1ccc(COc2c(Br)cnc3c2c(-c2ccccc2OC)cn3COCC[Si](C)(C)C)cc1.COc1ccccc1-c1c[nH]c2[nH]cc(-c3cncc(C(O)C(=O)N(C)C)c3)c(=O)c12
InChIInChI=1S/C28H33BrN2O4Si.C23H22N4O4/c1-32-21-12-10-20(11-13-21)18-35-27-24(29)16-30-28-26(27)23(22-8-6-7-9-25(22)33-2)17-31(28)19-34-14-15-36(3,4)5;1-27(2)23(30)20(28)14-8-13(9-24-10-14)16-11-25-22-19(21(16)29)17(12-26-22)15-6-4-5-7-18(15)31-3/h6-13,16-17H,14-15,18-19H2,1-5H3;4-12,20,28H,1-3H3,(H2,25,26,29)
InChIKeyXHQAFLYNABOBEJ-UHFFFAOYSA-N
MW988.02 g/mol
LogP10.09
Rot. Bonds16

About 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (PubChem CID 87337248) has the molecular formula C51H55BrN6O8Si and a molecular weight of 988.02 g/mol. Its IUPAC name is 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
PubChem CID87337248
Molecular FormulaC51H55BrN6O8Si
Molecular Weight988.02 g/mol
Exact Mass986.30
IUPAC Name2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
SMILESCOc1ccc(COc2c(Br)cnc3c2c(-c2ccccc2OC)cn3COCC[Si](C)(C)C)cc1.COc1ccccc1-c1c[nH]c2[nH]cc(-c3cncc(C(O)C(=O)N(C)C)c3)c(=O)c12
InChIInChI=1S/C28H33BrN2O4Si.C23H22N4O4/c1-32-21-12-10-20(11-13-21)18-35-27-24(29)16-30-28-26(27)23(22-8-6-7-9-25(22)33-2)17-31(28)19-34-14-15-36(3,4)5;1-27(2)23(30)20(28)14-8-13(9-24-10-14)16-11-25-22-19(21(16)29)17(12-26-22)15-6-4-5-7-18(15)31-3/h6-13,16-17H,14-15,18-19H2,1-5H3;4-12,20,28H,1-3H3,(H2,25,26,29)
InChIKeyXHQAFLYNABOBEJ-UHFFFAOYSA-N
XLogP10.09
TPSA166.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.02
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (CID 87337248) is 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is COc1ccc(COc2c(Br)cnc3c2c(-c2ccccc2OC)cn3COCC[Si](C)(C)C)cc1.COc1ccccc1-c1c[nH]c2[nH]cc(-c3cncc(C(O)C(=O)N(C)C)c3)c(=O)c12.
What is the InChIKey of 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The InChIKey is XHQAFLYNABOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O4Si.C23H22N4O4/c1-32-21-12-10-20(11-13-21)18-35-27-24(29)16-30-28-26(27)23(22-8-6-7-9-25(22)33-2)17-31(28)19-34-14-15-36(3,4)5;1-27(2)23(30)20(28)14-8-13(9-24-10-14)16-11-25-22-19(21(16)29)17(12-26-22)15-6-4-5-7-18(15)31-3/h6-13,16-17H,14-15,18-19H2,1-5H3;4-12,20,28H,1-3H3,(H2,25,26,29).
What are the key properties of 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 988.02 g/mol, XLogP of 10.09, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-hydroxy-2-[5-[3-(2-methoxyphenyl)-4-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 87337248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).