About 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137114142) has the molecular formula C29H26N6O2S
and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.
Molecular Properties
| Compound Name | 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone |
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| PubChem CID | 137114142 |
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| Molecular Formula | C29H26N6O2S |
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| Molecular Weight | 522.63 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone |
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| SMILES | CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)s1 |
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| InChI | InChI=1S/C29H26N6O2S/c1-17(36)26-6-7-27(38-26)29-22-14-25(32-23(22)8-9-31-29)28-21-13-18(4-5-24(21)33-34-28)19-12-20(16-30-15-19)37-11-10-35(2)3/h4-9,12-16,32H,10-11H2,1-3H3,(H,33,34) |
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| InChIKey | BMAVPTAMBVGIME-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 99.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.63 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137114142) is 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is BMAVPTAMBVGIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-17(36)26-6-7-27(38-26)29-22-14-25(32-23(22)8-9-31-29)28-21-13-18(4-5-24(21)33-34-28)19-12-20(16-30-15-19)37-11-10-35(2)3/h4-9,12-16,32H,10-11H2,1-3H3,(H,33,34).
What are the key properties of 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 522.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137114142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).