N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide
C178H138N16O14 — CID 158003625
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NC1CCCCC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NCc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(Nc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C33H25N3O2.C32H29N3O2.C32H23N3O2.C29H25N3O2.2C26H18N2O3/c37-33(36-20-23-9-3-1-4-10-23)25-17-15-24(16-18-25)30-22-35-32-29(30)19-26(21-34-32)28-13-7-8-14-31(28)38-27-11-5-2-6-12-27;2*36-32(35-25-9-3-1-4-10-25)23-17-15-22(16-18-23)29-21-34-31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-26-11-5-2-6-12-26;1-2-16-30-29(33)21-14-12-20(13-15-21)26-19-32-28-25(26)17-22(18-31-28)24-10-6-7-11-27(24)34-23-8-4-3-5-9-23;29-26(30)18-8-6-7-17(13-18)23-16-28-25-22(23)14-19(15-27-25)21-11-4-5-12-24(21)31-20-9-2-1-3-10-20;29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-19,21-22H,20H2,(H,34,35)(H,36,37);2,5-8,11-21,25H,1,3-4,9-10H2,(H,33,34)(H,35,36);1-21H,(H,33,34)(H,35,36);3-15,17-19H,2,16H2,1H3,(H,30,33)(H,31,32);2*1-16H,(H,27,28)(H,29,30)
InChIKeyFEAHNBMFFMYKLP-UHFFFAOYSA-N
MW2725.16 g/mol
LogP42.92
Rot. Bonds36
About N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide
N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide (PubChem CID 158003625) has the molecular formula C178H138N16O14 and a molecular weight of 2725.16 g/mol. Its IUPAC name is N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide.
Molecular Properties
| Compound Name | N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide |
|---|---|
| PubChem CID | 158003625 |
| Molecular Formula | C178H138N16O14 |
| Molecular Weight | 2725.16 g/mol |
| Exact Mass | 2723.06 |
| IUPAC Name | N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide |
| SMILES | CCCNC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NC1CCCCC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NCc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(Nc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1 |
| InChI | InChI=1S/C33H25N3O2.C32H29N3O2.C32H23N3O2.C29H25N3O2.2C26H18N2O3/c37-33(36-20-23-9-3-1-4-10-23)25-17-15-24(16-18-25)30-22-35-32-29(30)19-26(21-34-32)28-13-7-8-14-31(28)38-27-11-5-2-6-12-27;2*36-32(35-25-9-3-1-4-10-25)23-17-15-22(16-18-23)29-21-34-31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-26-11-5-2-6-12-26;1-2-16-30-29(33)21-14-12-20(13-15-21)26-19-32-28-25(26)17-22(18-31-28)24-10-6-7-11-27(24)34-23-8-4-3-5-9-23;29-26(30)18-8-6-7-17(13-18)23-16-28-25-22(23)14-19(15-27-25)21-11-4-5-12-24(21)31-20-9-2-1-3-10-20;29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-19,21-22H,20H2,(H,34,35)(H,36,37);2,5-8,11-21,25H,1,3-4,9-10H2,(H,33,34)(H,35,36);1-21H,(H,33,34)(H,35,36);3-15,17-19H,2,16H2,1H3,(H,30,33)(H,31,32);2*1-16H,(H,27,28)(H,29,30) |
| InChIKey | FEAHNBMFFMYKLP-UHFFFAOYSA-N |
| XLogP | 42.92 |
| TPSA | 418.46 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 208 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2725.16 |
| LogP ≤ 5 | 42.92 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide?
The IUPAC name of N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide (CID 158003625) is N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide.
What is the SMILES notation for N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide?
The canonical SMILES for N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NC1CCCCC1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(NCc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(Nc1ccccc1)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.
What is the InChIKey of N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide?
The InChIKey is FEAHNBMFFMYKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O2.C32H29N3O2.C32H23N3O2.C29H25N3O2.2C26H18N2O3/c37-33(36-20-23-9-3-1-4-10-23)25-17-15-24(16-18-25)30-22-35-32-29(30)19-26(21-34-32)28-13-7-8-14-31(28)38-27-11-5-2-6-12-27;2*36-32(35-25-9-3-1-4-10-25)23-17-15-22(16-18-23)29-21-34-31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-26-11-5-2-6-12-26;1-2-16-30-29(33)21-14-12-20(13-15-21)26-19-32-28-25(26)17-22(18-31-28)24-10-6-7-11-27(24)34-23-8-4-3-5-9-23;29-26(30)18-8-6-7-17(13-18)23-16-28-25-22(23)14-19(15-27-25)21-11-4-5-12-24(21)31-20-9-2-1-3-10-20;29-26(30)18-12-10-17(11-13-18)23-16-28-25-22(23)14-19(15-27-25)21-8-4-5-9-24(21)31-20-6-2-1-3-7-20/h1-19,21-22H,20H2,(H,34,35)(H,36,37);2,5-8,11-21,25H,1,3-4,9-10H2,(H,33,34)(H,35,36);1-21H,(H,33,34)(H,35,36);3-15,17-19H,2,16H2,1H3,(H,30,33)(H,31,32);2*1-16H,(H,27,28)(H,29,30).
What are the key properties of N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide?
N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide has a molecular weight of 2725.16 g/mol, XLogP of 42.92, 36 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-cyclohexyl-4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide is sourced from PubChem (CID 158003625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158003625 — identifiers, structure, computed properties (public domain)
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