[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate

C77H68BBrN8O13S4 — CID 159794660

IUPAC[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(B5OC(C)(C)C(C)(C)O5)cc34)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1.Cn1ccnc1-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C33H33BN2O7S2.C27H21BrN2O5S2.C17H14N4O/c1-22-7-15-27(16-8-22)44(37,38)36-21-30(29-19-25(20-35-31(29)36)34-42-32(3,4)33(5,6)43-34)24-11-13-26(14-12-24)41-45(39,40)28-17-9-23(2)10-18-28;1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24;1-21-7-6-18-17(21)12-8-14-15(10-20-16(14)19-9-12)11-2-4-13(22)5-3-11/h7-21H,1-6H3;3-17H,1-2H3;2-10,22H,1H3,(H,19,20)
InChIKeyNIZZFKKGWQNCLE-UHFFFAOYSA-N
MW1532.42 g/mol
LogP15.05
Rot. Bonds15

About [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate

[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 159794660) has the molecular formula C77H68BBrN8O13S4 and a molecular weight of 1532.42 g/mol. Its IUPAC name is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID159794660
Molecular FormulaC77H68BBrN8O13S4
Molecular Weight1532.42 g/mol
Exact Mass1530.31
IUPAC Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(B5OC(C)(C)C(C)(C)O5)cc34)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1.Cn1ccnc1-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C33H33BN2O7S2.C27H21BrN2O5S2.C17H14N4O/c1-22-7-15-27(16-8-22)44(37,38)36-21-30(29-19-25(20-35-31(29)36)34-42-32(3,4)33(5,6)43-34)24-11-13-26(14-12-24)41-45(39,40)28-17-9-23(2)10-18-28;1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24;1-21-7-6-18-17(21)12-8-14-15(10-20-16(14)19-9-12)11-2-4-13(22)5-3-11/h7-21H,1-6H3;3-17H,1-2H3;2-10,22H,1H3,(H,19,20)
InChIKeyNIZZFKKGWQNCLE-UHFFFAOYSA-N
XLogP15.05
TPSA275.85 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.42
LogP ≤ 515.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate (CID 159794660) is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(B5OC(C)(C)C(C)(C)O5)cc34)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1.Cn1ccnc1-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1.
What is the InChIKey of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NIZZFKKGWQNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BN2O7S2.C27H21BrN2O5S2.C17H14N4O/c1-22-7-15-27(16-8-22)44(37,38)36-21-30(29-19-25(20-35-31(29)36)34-42-32(3,4)33(5,6)43-34)24-11-13-26(14-12-24)41-45(39,40)28-17-9-23(2)10-18-28;1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24;1-21-7-6-18-17(21)12-8-14-15(10-20-16(14)19-9-12)11-2-4-13(22)5-3-11/h7-21H,1-6H3;3-17H,1-2H3;2-10,22H,1H3,(H,19,20).
What are the key properties of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 1532.42 g/mol, XLogP of 15.05, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate;4-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;[4-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).