5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

C93H106B2Br2IN13O10S2 — CID 158311515

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 158311515) has the molecular formula C93H106B2Br2IN13O10S2 and a molecular weight of 1939.43 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• PubChem CID: 158311515
• Molecular Formula: C93H106B2Br2IN13O10S2
• Molecular Weight: 1939.43 g/mol
• Exact Mass: 1936.53
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• SMILES: CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCN(Cc2ccc(C3=CCc4ncc(-c5ccc(C(N)=O)cc5)cc43)cc2)CC1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN4CCN(C)CC4)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.NC(=O)c1ccc(B(O)O)cc1.[2H]C
• InChI: InChI=1S/C27H28N4O.C26H27BrN4O2S.C18H29BN2O2.C14H10BrIN2O2S.C7H8BNO3.CH4/c1-30-12-14-31(15-13-30)18-19-2-4-21(5-3-19)24-10-11-26-25(24)16-23(17-29-26)20-6-8-22(9-7-20)27(28)32;1-19-3-9-23(10-4-19)34(32,33)31-18-25(24-15-22(27)16-28-26(24)31)21-7-5-20(6-8-21)17-30-13-11-29(2)12-14-30;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;9-7(10)5-1-3-6(4-2-5)8(11)12;/h2-10,16-17H,11-15,18H2,1H3,(H2,28,32);3-10,15-16,18H,11-14,17H2,1-2H3;6-9H,10-14H2,1-5H3;2-8H,1H3;1-4,11-12H,(H2,9,10);1H4/i;;;;;1D
• InChIKey: GNSSBHQJBSKIAL-WTMQMJMGSA-N
• XLogP: 13.12
• TPSA: 281.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.43
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 158311515) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCN(Cc2ccc(C3=CCc4ncc(-c5ccc(C(N)=O)cc5)cc43)cc2)CC1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN4CCN(C)CC4)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.NC(=O)c1ccc(B(O)O)cc1.[2H]C.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The InChIKey is GNSSBHQJBSKIAL-WTMQMJMGSA-N. The full InChI is InChI=1S/C27H28N4O.C26H27BrN4O2S.C18H29BN2O2.C14H10BrIN2O2S.C7H8BNO3.CH4/c1-30-12-14-31(15-13-30)18-19-2-4-21(5-3-19)24-10-11-26-25(24)16-23(17-29-26)20-6-8-22(9-7-20)27(28)32;1-19-3-9-23(10-4-19)34(32,33)31-18-25(24-15-22(27)16-28-26(24)31)21-7-5-20(6-8-21)17-30-13-11-29(2)12-14-30;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;9-7(10)5-1-3-6(4-2-5)8(11)12;/h2-10,16-17H,11-15,18H2,1H3,(H2,28,32);3-10,15-16,18H,11-14,17H2,1-2H3;6-9H,10-14H2,1-5H3;2-8H,1H3;1-4,11-12H,(H2,9,10);1H4/i;;;;;1D.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 1939.43 g/mol, XLogP of 13.12, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;(4-carbamoylphenyl)boronic acid;deuteriomethane;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-3-yl]benzamide;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 158311515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).