3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine

C136H122BF6I3N16O14S3 — CID 162173369

About 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine

3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162173369) has the molecular formula C136H122BF6I3N16O14S3 and a molecular weight of 2806.28 g/mol. Its IUPAC name is 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162173369
• Molecular Formula: C136H122BF6I3N16O14S3
• Molecular Weight: 2806.28 g/mol
• Exact Mass: 2804.56
• IUPAC Name: 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC.CCc1cnc2[nH]cc(I)c2c1.CCc1cnc2[nH]ccc2c1.CCc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.NCc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C36H29F2N3O4S.C29H24F2N4O2.C21H18BF2NO4.2C15H13IN2O2S.C9H9IN2.C9H10N2.C2H6/c1-2-24-19-30-31(23-41(35(30)39-21-24)46(44,45)28-10-4-3-5-11-28)27-9-6-8-25(18-27)14-16-34(42)29-12-7-17-40(36(29)43)22-26-13-15-32(37)33(38)20-26;30-25-8-6-19(13-26(25)31)17-35-10-2-5-22(29(35)37)27(36)9-7-18-3-1-4-21(11-18)24-16-34-28-23(24)12-20(14-32)15-33-28;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;2*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;1-2/h3-13,15,17-21,23H,2,14,16,22H2,1H3;1-6,8,10-13,15-16H,7,9,14,17,32H2,(H,33,34);1-6,8,10-12,28-29H,7,9,13H2;2*3-10H,2H2,1H3;3-5H,2H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);1-2H3
• InChIKey: ZOBOMRQVDIWPOH-UHFFFAOYSA-N
• XLogP: 26.23
• TPSA: 425.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2806.28
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine (CID 162173369) is 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine is CC.CCc1cnc2[nH]cc(I)c2c1.CCc1cnc2[nH]ccc2c1.CCc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.NCc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZOBOMRQVDIWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N3O4S.C29H24F2N4O2.C21H18BF2NO4.2C15H13IN2O2S.C9H9IN2.C9H10N2.C2H6/c1-2-24-19-30-31(23-41(35(30)39-21-24)46(44,45)28-10-4-3-5-11-28)27-9-6-8-25(18-27)14-16-34(42)29-12-7-17-40(36(29)43)22-26-13-15-32(37)33(38)20-26;30-25-8-6-19(13-26(25)31)17-35-10-2-5-22(29(35)37)27(36)9-7-18-3-1-4-21(11-18)24-16-34-28-23(24)12-20(14-32)15-33-28;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;2*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;1-2/h3-13,15,17-21,23H,2,14,16,22H2,1H3;1-6,8,10-13,15-16H,7,9,14,17,32H2,(H,33,34);1-6,8,10-12,28-29H,7,9,13H2;2*3-10H,2H2,1H3;3-5H,2H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);1-2H3.

What are the key properties of 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine?

3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2806.28 g/mol, XLogP of 26.23, 33 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[5-(aminomethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;bis(1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-ethylpyrrolo[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;ethane;5-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162173369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).