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(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid

C27H43BrN4O2Si2 — CID 158870238

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(Br)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21
InChIInChI=1S/C14H22N2O2Si.C13H21BrN2Si/c1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16/h8-9H,6-7H2,1-5H3,(H,17,18);8-9H,6-7H2,1-5H3
InChIKeyJBTDJLVTNJTEJQ-UHFFFAOYSA-N
MW591.74 g/mol
LogP7.36
Rot. Bonds3

About (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid

(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158870238) has the molecular formula C27H43BrN4O2Si2 and a molecular weight of 591.74 g/mol. Its IUPAC name is (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID158870238
Molecular FormulaC27H43BrN4O2Si2
Molecular Weight591.74 g/mol
Exact Mass590.21
IUPAC Name(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(Br)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21
InChIInChI=1S/C14H22N2O2Si.C13H21BrN2Si/c1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16/h8-9H,6-7H2,1-5H3,(H,17,18);8-9H,6-7H2,1-5H3
InChIKeyJBTDJLVTNJTEJQ-UHFFFAOYSA-N
XLogP7.36
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158870238) is (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(C)[Si](C)(C)N1CCc2cc(Br)cnc21.CC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21.
What is the InChIKey of (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is JBTDJLVTNJTEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2Si.C13H21BrN2Si/c1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;1-13(2,3)17(4,5)16-7-6-10-8-11(14)9-15-12(10)16/h8-9H,6-7H2,1-5H3,(H,17,18);8-9H,6-7H2,1-5H3.
What are the key properties of (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid?
(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 591.74 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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