1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C119H105Cl5N18O17S4 — CID 159291561

About 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 159291561) has the molecular formula C119H105Cl5N18O17S4 and a molecular weight of 2364.79 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 159291561
• Molecular Formula: C119H105Cl5N18O17S4
• Molecular Weight: 2364.79 g/mol
• Exact Mass: 2360.52
• IUPAC Name: 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6cccnc6)cc45)c3O2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cccnc4)n5S(=O)(=O)c4ccccc4)c3O2)CC1.O=S(=O)(c1ccccc1)n1c(C(O)c2cccnc2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(Cc2cccnc2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ccnc21
• InChI: InChI=1S/C37H36ClN5O6S.C31H32ClN5O4.C19H14ClN3O3S.C19H14ClN3O2S.C13H9ClN2O2S/c1-37(2,3)49-36(45)42-16-14-41(15-17-42)35(44)32-20-25-19-26(38)21-30(33(25)48-32)29-11-13-40-34-31(29)22-27(18-24-8-7-12-39-23-24)43(34)50(46,47)28-9-5-4-6-10-28;1-31(2,3)41-30(39)37-11-9-36(10-12-37)29(38)26-15-20-14-21(32)16-24(27(20)40-26)23-6-8-34-28-25(23)17-22(35-28)13-19-5-4-7-33-18-19;20-16-8-10-22-19-15(16)11-17(18(24)13-5-4-9-21-12-13)23(19)27(25,26)14-6-2-1-3-7-14;20-18-8-10-22-19-17(18)12-15(11-14-5-4-9-21-13-14)23(19)26(24,25)16-6-2-1-3-7-16;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10/h4-13,19,21-23,32H,14-18,20H2,1-3H3;4-8,14,16-18,26H,9-13,15H2,1-3H3,(H,34,35);1-12,18,24H;1-10,12-13H,11H2;1-9H
• InChIKey: LAEQGWGIWVVNDY-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 426.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.79
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 159291561) is 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6cccnc6)cc45)c3O2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cccnc4)n5S(=O)(=O)c4ccccc4)c3O2)CC1.O=S(=O)(c1ccccc1)n1c(C(O)c2cccnc2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1c(Cc2cccnc2)cc2c(Cl)ccnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is LAEQGWGIWVVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN5O6S.C31H32ClN5O4.C19H14ClN3O3S.C19H14ClN3O2S.C13H9ClN2O2S/c1-37(2,3)49-36(45)42-16-14-41(15-17-42)35(44)32-20-25-19-26(38)21-30(33(25)48-32)29-11-13-40-34-31(29)22-27(18-24-8-7-12-39-23-24)43(34)50(46,47)28-9-5-4-6-10-28;1-31(2,3)41-30(39)37-11-9-36(10-12-37)29(38)26-15-20-14-21(32)16-24(27(20)40-26)23-6-8-34-28-25(23)17-22(35-28)13-19-5-4-7-33-18-19;20-16-8-10-22-19-15(16)11-17(18(24)13-5-4-9-21-12-13)23(19)27(25,26)14-6-2-1-3-7-14;20-18-8-10-22-19-17(18)12-15(11-14-5-4-9-21-13-14)23(19)26(24,25)16-6-2-1-3-7-16;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10/h4-13,19,21-23,32H,14-18,20H2,1-3H3;4-8,14,16-18,26H,9-13,15H2,1-3H3,(H,34,35);1-12,18,24H;1-10,12-13H,11H2;1-9H.

What are the key properties of 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 2364.79 g/mol, XLogP of 21.46, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-chloro-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]-pyridin-3-ylmethanol;tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 159291561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).