4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline

C53H61Br3I2N8Si2 — CID 158552564

About 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline

4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline (PubChem CID 158552564) has the molecular formula C53H61Br3I2N8Si2 and a molecular weight of 1359.82 g/mol. Its IUPAC name is 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline
• PubChem CID: 158552564
• Molecular Formula: C53H61Br3I2N8Si2
• Molecular Weight: 1359.82 g/mol
• Exact Mass: 1356.02
• IUPAC Name: 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline
• SMILES: Brc1cnc2[nH]c(I)cc2c1.C#Cc1ccc(N(C)C)cc1.CC(C)(C)[Si](C)(C)n1c(I)cc2cc(Br)cnc21.CN(C)c1ccc(C#Cc2cc3cc(Br)cnc3n2[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C23H28BrN3Si.C13H18BrIN2Si.C10H11N.C7H4BrIN2/c1-23(2,3)28(6,7)27-21(15-18-14-19(24)16-25-22(18)27)13-10-17-8-11-20(12-9-17)26(4)5;1-13(2,3)18(4,5)17-11(15)7-9-6-10(14)8-16-12(9)17;1-4-9-5-7-10(8-6-9)11(2)3;8-5-1-4-2-6(9)11-7(4)10-3-5/h8-9,11-12,14-16H,1-7H3;6-8H,1-5H3;1,5-8H,2-3H3;1-3H,(H,10,11)
• InChIKey: HPXARKJSBVPGMD-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 70.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.82
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline?

The IUPAC name of 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline (CID 158552564) is 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline.

What is the SMILES notation for 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline?

The canonical SMILES for 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline is Brc1cnc2[nH]c(I)cc2c1.C#Cc1ccc(N(C)C)cc1.CC(C)(C)[Si](C)(C)n1c(I)cc2cc(Br)cnc21.CN(C)c1ccc(C#Cc2cc3cc(Br)cnc3n2[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline?

The InChIKey is HPXARKJSBVPGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3Si.C13H18BrIN2Si.C10H11N.C7H4BrIN2/c1-23(2,3)28(6,7)27-21(15-18-14-19(24)16-25-22(18)27)13-10-17-8-11-20(12-9-17)26(4)5;1-13(2,3)18(4,5)17-11(15)7-9-6-10(14)8-16-12(9)17;1-4-9-5-7-10(8-6-9)11(2)3;8-5-1-4-2-6(9)11-7(4)10-3-5/h8-9,11-12,14-16H,1-7H3;6-8H,1-5H3;1,5-8H,2-3H3;1-3H,(H,10,11).

What are the key properties of 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline?

4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline has a molecular weight of 1359.82 g/mol, XLogP of 16.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-2-yl]ethynyl]-N,N-dimethylaniline;5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;4-ethynyl-N,N-dimethylaniline is sourced from PubChem (CID 158552564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).