3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol

C138H136BF6I2N15O15S2Si2 — CID 161354328

About 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol

3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol (PubChem CID 161354328) has the molecular formula C138H136BF6I2N15O15S2Si2 and a molecular weight of 2743.61 g/mol. Its IUPAC name is 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol.

Molecular Properties

• Compound Name: 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
• PubChem CID: 161354328
• Molecular Formula: C138H136BF6I2N15O15S2Si2
• Molecular Weight: 2743.61 g/mol
• Exact Mass: 2741.74
• IUPAC Name: 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
• SMILES: CC(C)(C)[Si](C)(C)OCc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CCc1cnc2[nH]cc(I)c2c1.CCc1cnc2[nH]ccc2c1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C41H41F2N3O5SSi.C35H37F2N3O3Si.C21H18BF2NO4.C15H13IN2O2S.C9H9IN2.C9H10N2.C8H8N2O/c1-41(2,3)53(4,5)51-27-30-22-34-35(26-46(39(34)44-24-30)52(49,50)32-13-7-6-8-14-32)31-12-9-11-28(21-31)17-19-38(47)33-15-10-20-45(40(33)48)25-29-16-18-36(42)37(43)23-29;1-35(2,3)44(4,5)43-22-25-17-28-29(20-39-33(28)38-19-25)26-9-6-8-23(16-26)12-14-32(41)27-10-7-15-40(34(27)42)21-24-11-13-30(36)31(37)18-24;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;1-2-11-8-13-14(16)10-18(15(13)17-9-11)21(19,20)12-6-4-3-5-7-12;1-2-6-3-7-8(10)5-12-9(7)11-4-6;1-2-7-5-8-3-4-10-9(8)11-6-7;11-5-6-3-7-1-2-9-8(7)10-4-6/h6-16,18,20-24,26H,17,19,25,27H2,1-5H3;6-11,13,15-20H,12,14,21-22H2,1-5H3,(H,38,39);1-6,8,10-12,28-29H,7,9,13H2;3-10H,2H2,1H3;3-5H,2H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);1-4,11H,5H2,(H,9,10)
• InChIKey: VOIJUTOAUWBVFK-UHFFFAOYSA-N
• XLogP: 27.84
• TPSA: 415.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2743.61
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?

The IUPAC name of 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol (CID 161354328) is 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol.

What is the SMILES notation for 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?

The canonical SMILES for 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol is CC(C)(C)[Si](C)(C)OCc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CCc1cnc2[nH]cc(I)c2c1.CCc1cnc2[nH]ccc2c1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cnc2[nH]ccc2c1.

What is the InChIKey of 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?

The InChIKey is VOIJUTOAUWBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N3O5SSi.C35H37F2N3O3Si.C21H18BF2NO4.C15H13IN2O2S.C9H9IN2.C9H10N2.C8H8N2O/c1-41(2,3)53(4,5)51-27-30-22-34-35(26-46(39(34)44-24-30)52(49,50)32-13-7-6-8-14-32)31-12-9-11-28(21-31)17-19-38(47)33-15-10-20-45(40(33)48)25-29-16-18-36(42)37(43)23-29;1-35(2,3)44(4,5)43-22-25-17-28-29(20-39-33(28)38-19-25)26-9-6-8-23(16-26)12-14-32(41)27-10-7-15-40(34(27)42)21-24-11-13-30(36)31(37)18-24;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;1-2-11-8-13-14(16)10-18(15(13)17-9-11)21(19,20)12-6-4-3-5-7-12;1-2-6-3-7-8(10)5-12-9(7)11-4-6;1-2-7-5-8-3-4-10-9(8)11-6-7;11-5-6-3-7-1-2-9-8(7)10-4-6/h6-16,18,20-24,26H,17,19,25,27H2,1-5H3;6-11,13,15-20H,12,14,21-22H2,1-5H3,(H,38,39);1-6,8,10-12,28-29H,7,9,13H2;3-10H,2H2,1H3;3-5H,2H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);1-4,11H,5H2,(H,9,10).

What are the key properties of 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?

3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol has a molecular weight of 2743.61 g/mol, XLogP of 27.84, 35 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;3-[3-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol is sourced from PubChem (CID 161354328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).