1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate

C119H91Br4N19O15S6 — CID 162181621

About 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate

1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate (PubChem CID 162181621) has the molecular formula C119H91Br4N19O15S6 and a molecular weight of 2539.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate
• PubChem CID: 162181621
• Molecular Formula: C119H91Br4N19O15S6
• Molecular Weight: 2539.17 g/mol
• Exact Mass: 2533.20
• IUPAC Name: 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3S(=O)(=O)c2ccccc2)cc1.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1
• InChI: InChI=1S/C35H25BrN4O2S.C25H21N3O3S.C22H15BrN4O4S2.C21H19BrN4O4S.C16H11BrN4O2S/c36-30-21-32-33(25-39(34(32)37-23-30)43(41,42)31-19-11-4-12-20-31)26-22-38-40(24-26)35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)29-17-9-3-10-18-29;1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-31-17-19)16-28(25(23)26-15-20)32(29,30)22-6-4-3-5-7-22;23-16-11-19-20(21-14-26(15-25-21)32(28,29)17-7-3-1-4-8-17)13-27(22(19)24-12-16)33(30,31)18-9-5-2-6-10-18;1-21(2,3)30-20(27)25-12-18(24-13-25)17-11-26(19-16(17)9-14(22)10-23-19)31(28,29)15-7-5-4-6-8-15;17-12-6-14-15(11-7-19-20-8-11)10-21(16(14)18-9-12)24(22,23)13-4-2-1-3-5-13/h1-25H;3-17H,1-2H3;1-15H;4-13H,1-3H3;1-10H,(H,19,20)
• InChIKey: ZPCHRZRHBFTOQF-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 418.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2539.17
LogP ≤ 5	25.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate?

The IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate (CID 162181621) is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate?

The canonical SMILES for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3S(=O)(=O)c2ccccc2)cc1.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1.

What is the InChIKey of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate?

The InChIKey is ZPCHRZRHBFTOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrN4O2S.C25H21N3O3S.C22H15BrN4O4S2.C21H19BrN4O4S.C16H11BrN4O2S/c36-30-21-32-33(25-39(34(32)37-23-30)43(41,42)31-19-11-4-12-20-31)26-22-38-40(24-26)35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)29-17-9-3-10-18-29;1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-31-17-19)16-28(25(23)26-15-20)32(29,30)22-6-4-3-5-7-22;23-16-11-19-20(21-14-26(15-25-21)32(28,29)17-7-3-1-4-8-17)13-27(22(19)24-12-16)33(30,31)18-9-5-2-6-10-18;1-21(2,3)30-20(27)25-12-18(24-13-25)17-11-26(19-16(17)9-14(22)10-23-19)31(28,29)15-7-5-4-6-8-15;17-12-6-14-15(11-7-19-20-8-11)10-21(16(14)18-9-12)24(22,23)13-4-2-1-3-5-13/h1-25H;3-17H,1-2H3;1-15H;4-13H,1-3H3;1-10H,(H,19,20).

What are the key properties of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate?

1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate has a molecular weight of 2539.17 g/mol, XLogP of 25.25, 23 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)imidazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;tert-butyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]imidazole-1-carboxylate is sourced from PubChem (CID 162181621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).