About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide (PubChem CID 71449289) has the molecular formula C32H25F3N4O3
and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide |
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| PubChem CID | 71449289 |
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| Molecular Formula | C32H25F3N4O3 |
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| Molecular Weight | 570.57 g/mol |
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| Exact Mass | 570.19 |
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| IUPAC Name | N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide |
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| SMILES | Cn1c(C(=O)N[C@H](C(N)=O)c2ccccc2)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21 |
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| InChI | InChI=1S/C32H25F3N4O3/c1-39-26-16-15-23(17-21(26)18-27(39)31(42)38-28(29(36)40)20-7-3-2-4-8-20)37-30(41)25-10-6-5-9-24(25)19-11-13-22(14-12-19)32(33,34)35/h2-18,28H,1H3,(H2,36,40)(H,37,41)(H,38,42)/t28-/m0/s1 |
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| InChIKey | HFQHREPTBMBXIA-NDEPHWFRSA-N |
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| XLogP | 6.07 |
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| TPSA | 106.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.57 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide (CID 71449289) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide is Cn1c(C(=O)N[C@H](C(N)=O)c2ccccc2)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The InChIKey is HFQHREPTBMBXIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25F3N4O3/c1-39-26-16-15-23(17-21(26)18-27(39)31(42)38-28(29(36)40)20-7-3-2-4-8-20)37-30(41)25-10-6-5-9-24(25)19-11-13-22(14-12-19)32(33,34)35/h2-18,28H,1H3,(H2,36,40)(H,37,41)(H,38,42)/t28-/m0/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide is sourced from PubChem (CID 71449289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).