5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane

C110H120BN21O15S3 — CID 159332030

About 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane

5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane (PubChem CID 159332030) has the molecular formula C110H120BN21O15S3 and a molecular weight of 2083.31 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane
• PubChem CID: 159332030
• Molecular Formula: C110H120BN21O15S3
• Molecular Weight: 2083.31 g/mol
• Exact Mass: 2081.85
• IUPAC Name: 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane
• SMILES: C.CC1(C)OB(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.COc1ncc(C)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCNCC3)cc2[nH]1
• InChI: InChI=1S/C36H37N7O5S.C30H27N7O3S.C24H31N5O3.C19H21BN2O4S.CH4/c1-36(2,3)48-35(44)42-17-8-16-41(19-20-42)25-11-12-30-31(22-25)40-32(39-30)29-21-24(23-38-34(29)47-4)27-13-15-37-33-28(27)14-18-43(33)49(45,46)26-9-6-5-7-10-26;38-30-25(28-34-26-8-7-21(18-27(26)35-28)36-14-4-11-31-13-16-36)17-20(19-33-30)23-9-12-32-29-24(23)10-15-37(29)41(39,40)22-5-2-1-3-6-22;1-16-13-18(22(31-5)25-15-16)21-26-19-8-7-17(14-20(19)27-21)28-9-6-10-29(12-11-28)23(30)32-24(2,3)4;1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14;/h5-7,9-15,18,21-23H,8,16-17,19-20H2,1-4H3,(H,39,40);1-3,5-10,12,15,17-19,31H,4,11,13-14,16H2,(H,33,38)(H,34,35);7-8,13-15H,6,9-12H2,1-5H3,(H,26,27);5-13H,1-4H3;1H4
• InChIKey: LFBPXAJDMGYEJP-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 418.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.31
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane?

The IUPAC name of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane (CID 159332030) is 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane.

What is the SMILES notation for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane?

The canonical SMILES for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane is C.CC1(C)OB(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C.COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.COc1ncc(C)cc1-c1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.O=c1[nH]cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCCNCC3)cc2[nH]1.

What is the InChIKey of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane?

The InChIKey is LFBPXAJDMGYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5S.C30H27N7O3S.C24H31N5O3.C19H21BN2O4S.CH4/c1-36(2,3)48-35(44)42-17-8-16-41(19-20-42)25-11-12-30-31(22-25)40-32(39-30)29-21-24(23-38-34(29)47-4)27-13-15-37-33-28(27)14-18-43(33)49(45,46)26-9-6-5-7-10-26;38-30-25(28-34-26-8-7-21(18-27(26)35-28)36-14-4-11-31-13-16-36)17-20(19-33-30)23-9-12-32-29-24(23)10-15-37(29)41(39,40)22-5-2-1-3-6-22;1-16-13-18(22(31-5)25-15-16)21-26-19-8-7-17(14-20(19)27-21)28-9-6-10-29(12-11-28)23(30)32-24(2,3)4;1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14;/h5-7,9-15,18,21-23H,8,16-17,19-20H2,1-4H3,(H,39,40);1-3,5-10,12,15,17-19,31H,4,11,13-14,16H2,(H,33,38)(H,34,35);7-8,13-15H,6,9-12H2,1-5H3,(H,26,27);5-13H,1-4H3;1H4.

What are the key properties of 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane?

5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane has a molecular weight of 2083.31 g/mol, XLogP of 17.90, 17 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-[6-(1,4-diazepan-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-methoxy-5-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylate;methane is sourced from PubChem (CID 159332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).