6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C86H87BBr2ClN10O10S2- — CID 165001463

About 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 165001463) has the molecular formula C86H87BBr2ClN10O10S2- and a molecular weight of 1690.91 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 165001463
• Molecular Formula: C86H87BBr2ClN10O10S2-
• Molecular Weight: 1690.91 g/mol
• Exact Mass: 1687.42
• IUPAC Name: 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: Brc1cnc2cc[nH]c2c1.CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(CC1CCOCC1)n1ccc2ncc(Br)cc21.O=C(Cl)CC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)CC5CCOCC5)c4c3)cc2s1)C1CC1.[CH2-]C#CC#CC#CC
• InChI: InChI=1S/C25H24N4O3S.C17H21BN2O3S.C14H15BrN2O2.C8H6.C8H5.C7H5BrN2.C7H11ClO2/c30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-11-8-13-12(16-9-11)1-4-17(13)14(18)7-10-2-5-19-6-3-10;2*1-3-5-7-8-6-4-2;8-5-3-7-6(10-4-5)1-2-9-7;8-7(9)5-6-1-3-10-4-2-6/h3-5,8,12-16H,1-2,6-7,9-11H2,(H,27,28,31);7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,8-10H,2-3,5-7H2;1-2H3;1H2,2H3;1-4,9H;6H,1-5H2/q;;;;-1
• InChIKey: IHTFHBYGCHTTFC-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 245.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.91
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 165001463) is 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Brc1cnc2cc[nH]c2c1.CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(CC1CCOCC1)n1ccc2ncc(Br)cc21.O=C(Cl)CC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)CC5CCOCC5)c4c3)cc2s1)C1CC1.[CH2-]C#CC#CC#CC.

What is the InChIKey of 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is IHTFHBYGCHTTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S.C17H21BN2O3S.C14H15BrN2O2.C8H6.C8H5.C7H5BrN2.C7H11ClO2/c30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-11-8-13-12(16-9-11)1-4-17(13)14(18)7-10-2-5-19-6-3-10;2*1-3-5-7-8-6-4-2;8-5-3-7-6(10-4-5)1-2-9-7;8-7(9)5-6-1-3-10-4-2-6/h3-5,8,12-16H,1-2,6-7,9-11H2,(H,27,28,31);7-10H,5-6H2,1-4H3,(H,19,20,21);1,4,8-10H,2-3,5-7H2;1-2H3;1H2,2H3;1-4,9H;6H,1-5H2/q;;;;-1;;.

What are the key properties of 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 1690.91 g/mol, XLogP of 17.10, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-pyrrolo[3,2-b]pyridine;1-(6-bromopyrrolo[3,2-b]pyridin-1-yl)-2-(oxan-4-yl)ethanone;octa-2,4,6-triyne;octa-2,4,6-triyne;2-(oxan-4-yl)acetyl chloride;N-[6-[1-[2-(oxan-4-yl)acetyl]pyrrolo[3,2-b]pyridin-6-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165001463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).