About 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304793) has the molecular formula C32H32F4N2O3
and a molecular weight of 568.61 g/mol. Its IUPAC name is 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 134304793 |
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| Molecular Formula | C32H32F4N2O3 |
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| Molecular Weight | 568.61 g/mol |
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| Exact Mass | 568.23 |
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| IUPAC Name | 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid |
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| SMILES | Cc1cc(C(F)(F)F)ccc1-c1cc(F)c2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1C |
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| InChI | InChI=1S/C32H32F4N2O3/c1-18(2)15-28(21-5-7-22(8-6-21)31(41)37-13-11-29(39)40)38-14-12-25-20(4)26(17-27(33)30(25)38)24-10-9-23(16-19(24)3)32(34,35)36/h5-10,12,14,16-18,28H,11,13,15H2,1-4H3,(H,37,41)(H,39,40) |
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| InChIKey | NLTLIRTVOAXADO-UHFFFAOYSA-N |
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| XLogP | 7.92 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.61 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304793) is 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc(F)c2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1C.
What is the InChIKey of 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is NLTLIRTVOAXADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O3/c1-18(2)15-28(21-5-7-22(8-6-21)31(41)37-13-11-29(39)40)38-14-12-25-20(4)26(17-27(33)30(25)38)24-10-9-23(16-19(24)3)32(34,35)36/h5-10,12,14,16-18,28H,11,13,15H2,1-4H3,(H,37,41)(H,39,40).
What are the key properties of 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 568.61 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[7-fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).