About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137115323) has the molecular formula C36H35FN6O2
and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
Molecular Properties
| Compound Name | N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide |
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| PubChem CID | 137115323 |
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| Molecular Formula | C36H35FN6O2 |
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| Molecular Weight | 602.71 g/mol |
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| Exact Mass | 602.28 |
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| IUPAC Name | N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide |
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| SMILES | CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1 |
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| InChI | InChI=1S/C36H35FN6O2/c1-2-6-35(44)39-27-16-25(21-38-22-27)23-9-10-33-31(18-23)36(42-41-33)34-20-30-29(7-5-8-32(30)40-34)24-15-26(37)19-28(17-24)45-14-13-43-11-3-4-12-43/h5,7-10,15-22,40H,2-4,6,11-14H2,1H3,(H,39,44)(H,41,42) |
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| InChIKey | KSHDBQIHIAOJJS-UHFFFAOYSA-N |
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| XLogP | 7.79 |
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| TPSA | 98.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.71 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137115323) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is KSHDBQIHIAOJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2/c1-2-6-35(44)39-27-16-25(21-38-22-27)23-9-10-33-31(18-23)36(42-41-33)34-20-30-29(7-5-8-32(30)40-34)24-15-26(37)19-28(17-24)45-14-13-43-11-3-4-12-43/h5,7-10,15-22,40H,2-4,6,11-14H2,1H3,(H,39,44)(H,41,42).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 602.71 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137115323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).