5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine

C76H71BBr4I2N10O10S3 — CID 159005579

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine (PubChem CID 159005579) has the molecular formula C76H71BBr4I2N10O10S3 and a molecular weight of 1964.90 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine
• PubChem CID: 159005579
• Molecular Formula: C76H71BBr4I2N10O10S3
• Molecular Weight: 1964.90 g/mol
• Exact Mass: 1959.94
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine
• SMILES: Brc1cnc2[nH]cc(I)c2c1.Brc1cnc2[nH]ccc2c1.COc1ccccc1C1=CN(S(=O)(=O)c2ccc(C)cc2)C2N=CC(B3OC(C)(C)C(C)(C)O3)=CC12.COc1ccccc1C1=CN(S(=O)(=O)c2ccc(C)cc2)C2N=CC(Br)=CC12.Cc1ccc(S(=O)(=O)N2C=C(I)C3C=C(Br)C=NC32)cc1
• InChI: InChI=1S/C27H31BN2O5S.C21H19BrN2O3S.C14H12BrIN2O2S.C7H4BrIN2.C7H5BrN2/c1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-4-1-5-6(9)3-11-7(5)10-2-4;8-6-3-5-1-2-9-7(5)10-4-6/h7-17,22,25H,1-6H3;3-13,18,21H,1-2H3;2-8,12,14H,1H3;1-3H,(H,10,11);1-4H,(H,9,10)
• InChIKey: JRWKVJPGUSNTFO-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 243.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.90
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine (CID 159005579) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine is Brc1cnc2[nH]cc(I)c2c1.Brc1cnc2[nH]ccc2c1.COc1ccccc1C1=CN(S(=O)(=O)c2ccc(C)cc2)C2N=CC(B3OC(C)(C)C(C)(C)O3)=CC12.COc1ccccc1C1=CN(S(=O)(=O)c2ccc(C)cc2)C2N=CC(Br)=CC12.Cc1ccc(S(=O)(=O)N2C=C(I)C3C=C(Br)C=NC32)cc1.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine?

The InChIKey is JRWKVJPGUSNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2O5S.C21H19BrN2O3S.C14H12BrIN2O2S.C7H4BrIN2.C7H5BrN2/c1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-4-1-5-6(9)3-11-7(5)10-2-4;8-6-3-5-1-2-9-7(5)10-4-6/h7-17,22,25H,1-6H3;3-13,18,21H,1-2H3;2-8,12,14H,1H3;1-3H,(H,10,11);1-4H,(H,9,10).

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 1964.90 g/mol, XLogP of 17.82, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3a,7a-dihydropyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159005579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).