About 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide (PubChem CID 91819662) has the molecular formula C33H29F3N2O2
and a molecular weight of 542.60 g/mol. Its IUPAC name is 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide.
Molecular Properties
| Compound Name | 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide |
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| PubChem CID | 91819662 |
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| Molecular Formula | C33H29F3N2O2 |
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| Molecular Weight | 542.60 g/mol |
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| Exact Mass | 542.22 |
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| IUPAC Name | 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)cc12 |
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| InChI | InChI=1S/C33H29F3N2O2/c1-21-23(3)38(20-24-9-11-27(12-10-24)26-7-5-4-6-8-26)31-18-15-28(19-30(21)31)32(39)37-22(2)25-13-16-29(17-14-25)40-33(34,35)36/h4-19,22H,20H2,1-3H3,(H,37,39)/t22-/m0/s1 |
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| InChIKey | GXBWWKLVXHWAAV-QFIPXVFZSA-N |
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| XLogP | 8.36 |
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| TPSA | 43.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.60 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide (CID 91819662) is 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide?
The InChIKey is GXBWWKLVXHWAAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H29F3N2O2/c1-21-23(3)38(20-24-9-11-27(12-10-24)26-7-5-4-6-8-26)31-18-15-28(19-30(21)31)32(39)37-22(2)25-13-16-29(17-14-25)40-33(34,35)36/h4-19,22H,20H2,1-3H3,(H,37,39)/t22-/m0/s1.
What are the key properties of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide?
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide is sourced from PubChem (CID 91819662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).