tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide

C92H102Br2IN11O18S3 — CID 161434131

About tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide

tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 161434131) has the molecular formula C92H102Br2IN11O18S3 and a molecular weight of 2032.80 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide
• PubChem CID: 161434131
• Molecular Formula: C92H102Br2IN11O18S3
• Molecular Weight: 2032.80 g/mol
• Exact Mass: 2029.40
• IUPAC Name: tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide
• SMILES: CC(C)(C)OC(=O)n1cc(CI)c2ccc(Br)nc21.COc1cccc(-c2ccc3c(CN(C(=O)OC(C)(C)C)S(=O)(=O)c4ccc(C)cc4)cn(C(=O)OC(C)(C)C)c3n2)c1.COc1cccc(-c2ccc3c(CNS(=O)(=O)c4ccc(C)cc4)c[nH]c3n2)c1.Cc1ccc(S(=O)(=O)N(Cc2cn(C(=O)OC(C)(C)C)c3nc(Br)ccc23)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H37N3O7S.C25H30BrN3O6S.C22H21N3O3S.C13H14BrIN2O2/c1-21-12-14-25(15-13-21)43(38,39)35(30(37)42-32(5,6)7)20-23-19-34(29(36)41-31(2,3)4)28-26(23)16-17-27(33-28)22-10-9-11-24(18-22)40-8;1-16-8-10-18(11-9-16)36(32,33)29(23(31)35-25(5,6)7)15-17-14-28(22(30)34-24(2,3)4)21-19(17)12-13-20(26)27-21;1-15-6-8-19(9-7-15)29(26,27)24-14-17-13-23-22-20(17)10-11-21(25-22)16-4-3-5-18(12-16)28-2;1-13(2,3)19-12(18)17-7-8(6-15)9-4-5-10(14)16-11(9)17/h9-19H,20H2,1-8H3;8-14H,15H2,1-7H3;3-13,24H,14H2,1-2H3,(H,23,25);4-5,7H,6H2,1-3H3
• InChIKey: VYKLNCHHLQSBFL-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 353.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.80
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide?

The IUPAC name of tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 161434131) is tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide?

The canonical SMILES for tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide is CC(C)(C)OC(=O)n1cc(CI)c2ccc(Br)nc21.COc1cccc(-c2ccc3c(CN(C(=O)OC(C)(C)C)S(=O)(=O)c4ccc(C)cc4)cn(C(=O)OC(C)(C)C)c3n2)c1.COc1cccc(-c2ccc3c(CNS(=O)(=O)c4ccc(C)cc4)c[nH]c3n2)c1.Cc1ccc(S(=O)(=O)N(Cc2cn(C(=O)OC(C)(C)C)c3nc(Br)ccc23)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide?

The InChIKey is VYKLNCHHLQSBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S.C25H30BrN3O6S.C22H21N3O3S.C13H14BrIN2O2/c1-21-12-14-25(15-13-21)43(38,39)35(30(37)42-32(5,6)7)20-23-19-34(29(36)41-31(2,3)4)28-26(23)16-17-27(33-28)22-10-9-11-24(18-22)40-8;1-16-8-10-18(11-9-16)36(32,33)29(23(31)35-25(5,6)7)15-17-14-28(22(30)34-24(2,3)4)21-19(17)12-13-20(26)27-21;1-15-6-8-19(9-7-15)29(26,27)24-14-17-13-23-22-20(17)10-11-21(25-22)16-4-3-5-18(12-16)28-2;1-13(2,3)19-12(18)17-7-8(6-15)9-4-5-10(14)16-11(9)17/h9-19H,20H2,1-8H3;8-14H,15H2,1-7H3;3-13,24H,14H2,1-2H3,(H,23,25);4-5,7H,6H2,1-3H3.

What are the key properties of tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide?

tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 2032.80 g/mol, XLogP of 21.49, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-bromo-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(3-methoxyphenyl)-3-[[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[[6-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 161434131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).