About 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 137115608) has the molecular formula C35H35FN6O
and a molecular weight of 574.70 g/mol. Its IUPAC name is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
Molecular Properties
| Compound Name | 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine |
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| PubChem CID | 137115608 |
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| Molecular Formula | C35H35FN6O |
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| Molecular Weight | 574.70 g/mol |
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| Exact Mass | 574.29 |
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| IUPAC Name | 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine |
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| SMILES | CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1 |
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| InChI | InChI=1S/C35H35FN6O/c1-41(2)22-23-14-26(21-37-20-23)24-8-9-33-31(17-24)35(40-39-33)34-19-30-29(6-5-7-32(30)38-34)25-15-27(36)18-28(16-25)43-13-12-42-10-3-4-11-42/h5-9,14-21,38H,3-4,10-13,22H2,1-2H3,(H,39,40) |
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| InChIKey | ABADFZTTYIXNIN-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 73.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.70 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 137115608) is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is ABADFZTTYIXNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O/c1-41(2)22-23-14-26(21-37-20-23)24-8-9-33-31(17-24)35(40-39-33)34-19-30-29(6-5-7-32(30)38-34)25-15-27(36)18-28(16-25)43-13-12-42-10-3-4-11-42/h5-9,14-21,38H,3-4,10-13,22H2,1-2H3,(H,39,40).
What are the key properties of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 574.70 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137115608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).