About N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide
N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide (PubChem CID 3676020) has the molecular formula C31H30FN5O
and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide |
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| PubChem CID | 3676020 |
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| Molecular Formula | C31H30FN5O |
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| Molecular Weight | 507.61 g/mol |
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| Exact Mass | 507.24 |
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| IUPAC Name | N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide |
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| SMILES | Cc1[nH]c2ccccc2c1C1C(CCNC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccccc2)C1(C)C |
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| InChI | InChI=1S/C31H30FN5O/c1-19-26(23-11-7-8-12-25(23)34-19)27-24(31(27,2)3)17-18-33-30(38)28-29(20-9-5-4-6-10-20)37(36-35-28)22-15-13-21(32)14-16-22/h4-16,24,27,34H,17-18H2,1-3H3,(H,33,38) |
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| InChIKey | LBKNXRUUNWYRND-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 75.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.61 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide (CID 3676020) is N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide is Cc1[nH]c2ccccc2c1C1C(CCNC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccccc2)C1(C)C.
What is the InChIKey of N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The InChIKey is LBKNXRUUNWYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O/c1-19-26(23-11-7-8-12-25(23)34-19)27-24(31(27,2)3)17-18-33-30(38)28-29(20-9-5-4-6-10-20)37(36-35-28)22-15-13-21(32)14-16-22/h4-16,24,27,34H,17-18H2,1-3H3,(H,33,38).
What are the key properties of N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3676020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).