About 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid
3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid (PubChem CID 67017710) has the molecular formula C28H24ClF4N3O3
and a molecular weight of 561.96 g/mol. Its IUPAC name is 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid.
Molecular Properties
| Compound Name | 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid |
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| PubChem CID | 67017710 |
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| Molecular Formula | C28H24ClF4N3O3 |
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| Molecular Weight | 561.96 g/mol |
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| Exact Mass | 561.14 |
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| IUPAC Name | 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid |
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| SMILES | CC(C)(C)c1ccc(C(c2c[nH]c3c(C(=O)O)c(F)c(Cl)cc23)C(C(N)=O)c2cccc(C(F)(F)F)c2)nc1 |
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| InChI | InChI=1S/C28H24ClF4N3O3/c1-27(2,3)15-7-8-19(35-11-15)21(20(25(34)37)13-5-4-6-14(9-13)28(31,32)33)17-12-36-24-16(17)10-18(29)23(30)22(24)26(38)39/h4-12,20-21,36H,1-3H3,(H2,34,37)(H,38,39) |
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| InChIKey | JOOCEBPUMGWMPM-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 109.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.96 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid (CID 67017710) is 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid is CC(C)(C)c1ccc(C(c2c[nH]c3c(C(=O)O)c(F)c(Cl)cc23)C(C(N)=O)c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid?
The InChIKey is JOOCEBPUMGWMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3/c1-27(2,3)15-7-8-19(35-11-15)21(20(25(34)37)13-5-4-6-14(9-13)28(31,32)33)17-12-36-24-16(17)10-18(29)23(30)22(24)26(38)39/h4-12,20-21,36H,1-3H3,(H2,34,37)(H,38,39).
What are the key properties of 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid?
3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid has a molecular weight of 561.96 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(5-tert-butyl-2-pyridinyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propyl]-5-chloro-6-fluoro-1H-indole-7-carboxylic acid is sourced from PubChem (CID 67017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).