1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine

C116H80N16O15S4 — CID 159229057

IUPAC1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ccccc3Oc3ncccn3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3cccnc3Oc3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ncn[nH]3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)OCO4)cnc21
InChIInChI=1S/C42H30N4O4S.C28H19N3O4S.C27H18N4O4S.C19H13N5O3S/c47-51(48,36-19-11-4-12-20-36)45-28-38(37-23-31(25-43-41(37)45)30-21-22-39-40(24-30)50-29-49-39)32-26-44-46(27-32)42(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;32-36(33,23-10-5-2-6-11-23)31-18-26(20-13-15-34-19-20)25-16-21(17-30-27(25)31)24-12-7-14-29-28(24)35-22-8-3-1-4-9-22;32-36(33,21-7-2-1-3-8-21)31-17-24(19-11-14-34-18-19)23-15-20(16-30-26(23)31)22-9-4-5-10-25(22)35-27-28-12-6-13-29-27;25-28(26,15-4-2-1-3-5-15)24-10-17(13-6-7-27-11-13)16-8-14(9-20-19(16)24)18-21-12-22-23-18/h1-28H,29H2;1-19H;1-18H;1-12H,(H,21,22,23)
InChIKeyKSQVQZGMOVXFPR-UHFFFAOYSA-N
MW2066.28 g/mol
LogP23.86
Rot. Bonds24

About 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine (PubChem CID 159229057) has the molecular formula C116H80N16O15S4 and a molecular weight of 2066.28 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine
PubChem CID159229057
Molecular FormulaC116H80N16O15S4
Molecular Weight2066.28 g/mol
Exact Mass2064.49
IUPAC Name1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ccccc3Oc3ncccn3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3cccnc3Oc3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ncn[nH]3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)OCO4)cnc21
InChIInChI=1S/C42H30N4O4S.C28H19N3O4S.C27H18N4O4S.C19H13N5O3S/c47-51(48,36-19-11-4-12-20-36)45-28-38(37-23-31(25-43-41(37)45)30-21-22-39-40(24-30)50-29-49-39)32-26-44-46(27-32)42(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;32-36(33,23-10-5-2-6-11-23)31-18-26(20-13-15-34-19-20)25-16-21(17-30-27(25)31)24-12-7-14-29-28(24)35-22-8-3-1-4-9-22;32-36(33,21-7-2-1-3-8-21)31-17-24(19-11-14-34-18-19)23-15-20(16-30-26(23)31)22-9-4-5-10-25(22)35-27-28-12-6-13-29-27;25-28(26,15-4-2-1-3-5-15)24-10-17(13-6-7-27-11-13)16-8-14(9-20-19(16)24)18-21-12-22-23-18/h1-28H,29H2;1-19H;1-18H;1-12H,(H,21,22,23)
InChIKeyKSQVQZGMOVXFPR-UHFFFAOYSA-N
XLogP23.86
TPSA382.24 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.28
LogP ≤ 523.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine (CID 159229057) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ccccc3Oc3ncccn3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3cccnc3Oc3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ccoc2)c2cc(-c3ncn[nH]3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)OCO4)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is KSQVQZGMOVXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O4S.C28H19N3O4S.C27H18N4O4S.C19H13N5O3S/c47-51(48,36-19-11-4-12-20-36)45-28-38(37-23-31(25-43-41(37)45)30-21-22-39-40(24-30)50-29-49-39)32-26-44-46(27-32)42(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;32-36(33,23-10-5-2-6-11-23)31-18-26(20-13-15-34-19-20)25-16-21(17-30-27(25)31)24-12-7-14-29-28(24)35-22-8-3-1-4-9-22;32-36(33,21-7-2-1-3-8-21)31-17-24(19-11-14-34-18-19)23-15-20(16-30-26(23)31)22-9-4-5-10-25(22)35-27-28-12-6-13-29-27;25-28(26,15-4-2-1-3-5-15)24-10-17(13-6-7-27-11-13)16-8-14(9-20-19(16)24)18-21-12-22-23-18/h1-28H,29H2;1-19H;1-18H;1-12H,(H,21,22,23).
What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2066.28 g/mol, XLogP of 23.86, 24 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159229057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).