5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)

C128H153B2Br3IN26O20S3+ — CID 164996553

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one) (PubChem CID 164996553) has the molecular formula C128H153B2Br3IN26O20S3+ and a molecular weight of 2860.23 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one).

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)
• PubChem CID: 164996553
• Molecular Formula: C128H153B2Br3IN26O20S3+
• Molecular Weight: 2860.23 g/mol
• Exact Mass: 2855.77
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)
• SMILES: CC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cn1.CC(=O)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(=O)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C.CN1Cc2nn(C)cc2-c2cnc3c(c2)C(=CC3)c2cnn(c2)CCCC1=O.Cc1ccc(S(=O)(=O)N2[C+]=C(I)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCCC(=O)O)c3)c3cc(-c4cn(C)nc4CN(C)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C32H37N7O6S.C22H21BrN4O3S.C21H22N6O.2C14H23BN2O3.C14H9BrIN2O2S.C11H18BrN3O2/c1-21-9-11-24(12-10-21)46(43,44)39-19-26(23-16-34-38(17-23)13-7-8-29(40)41)25-14-22(15-33-30(25)39)27-18-37(6)35-28(27)20-36(5)31(42)45-32(2,3)4;1-15-5-7-19(8-6-15)31(29,30)27-14-21(20-10-18(23)12-24-22(20)27)17-11-25-26(13-17)9-3-4-16(2)28;1-25-13-20-18(12-26(2)24-20)14-8-17-16(5-6-19(17)22-9-14)15-10-23-27(11-15)7-3-4-21(25)28;2*1-11(18)7-6-8-17-10-12(9-16-17)15-19-13(2,3)14(4,5)20-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)17-10(16)14(4)7-9-8(12)6-15(5)13-9/h9-12,14-19H,7-8,13,20H2,1-6H3,(H,40,41);5-8,10-14H,3-4,9H2,1-2H3;5,8-12H,3-4,6-7,13H2,1-2H3;2*9-10H,6-8H2,1-5H3;2-7H,1H3;6H,7H2,1-5H3/q;;;;;+1
• InChIKey: HQDVTVFGOAQRDH-UHFFFAOYSA-N
• XLogP: 21.62
• TPSA: 514.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2860.23
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one) (CID 164996553) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one).

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one) is CC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cn1.CC(=O)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(=O)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CN(Cc1nn(C)cc1Br)C(=O)OC(C)(C)C.CN1Cc2nn(C)cc2-c2cnc3c(c2)C(=CC3)c2cnn(c2)CCCC1=O.Cc1ccc(S(=O)(=O)N2[C+]=C(I)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCCC(=O)O)c3)c3cc(-c4cn(C)nc4CN(C)C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)?

The InChIKey is HQDVTVFGOAQRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O6S.C22H21BrN4O3S.C21H22N6O.2C14H23BN2O3.C14H9BrIN2O2S.C11H18BrN3O2/c1-21-9-11-24(12-10-21)46(43,44)39-19-26(23-16-34-38(17-23)13-7-8-29(40)41)25-14-22(15-33-30(25)39)27-18-37(6)35-28(27)20-36(5)31(42)45-32(2,3)4;1-15-5-7-19(8-6-15)31(29,30)27-14-21(20-10-18(23)12-24-22(20)27)17-11-25-26(13-17)9-3-4-16(2)28;1-25-13-20-18(12-26(2)24-20)14-8-17-16(5-6-19(17)22-9-14)15-10-23-27(11-15)7-3-4-21(25)28;2*1-11(18)7-6-8-17-10-12(9-16-17)15-19-13(2,3)14(4,5)20-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)17-10(16)14(4)7-9-8(12)6-15(5)13-9/h9-12,14-19H,7-8,13,20H2,1-6H3,(H,40,41);5-8,10-14H,3-4,9H2,1-2H3;5,8-12H,3-4,6-7,13H2,1-2H3;2*9-10H,6-8H2,1-5H3;2-7H,1H3;6H,7H2,1-5H3/q;;;;;+1;.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one)?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one) has a molecular weight of 2860.23 g/mol, XLogP of 21.62, 31 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridin-2-ylium;5-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]pentan-2-one;tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;10,14-dimethyl-4,5,10,13,14,19-hexazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one;4-[4-[5-[1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoic acid;bis(5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-2-one) is sourced from PubChem (CID 164996553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).