About 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide (PubChem CID 71074979) has the molecular formula C36H35N3O2
and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide.
Molecular Properties
| Compound Name | 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide |
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| PubChem CID | 71074979 |
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| Molecular Formula | C36H35N3O2 |
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| Molecular Weight | 541.70 g/mol |
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| Exact Mass | 541.27 |
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| IUPAC Name | 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12 |
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| InChI | InChI=1S/C36H35N3O2/c1-23(2)41-32-17-14-28(15-18-32)25(4)38-36(40)30-16-19-35-34(20-30)24(3)26(5)39(35)22-27-10-12-29(13-11-27)33-9-7-6-8-31(33)21-37/h6-20,23,25H,22H2,1-5H3,(H,38,40)/t25-/m0/s1 |
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| InChIKey | MDFPEQDNNJYDMN-VWLOTQADSA-N |
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| XLogP | 8.12 |
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| TPSA | 67.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 541.70 |
| LogP ≤ 5 | 8.12 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide?
The IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide (CID 71074979) is 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide.
What is the SMILES notation for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide?
The canonical SMILES for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12.
What is the InChIKey of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide?
The InChIKey is MDFPEQDNNJYDMN-VWLOTQADSA-N. The full InChI is InChI=1S/C36H35N3O2/c1-23(2)41-32-17-14-28(15-18-32)25(4)38-36(40)30-16-19-35-34(20-30)24(3)26(5)39(35)22-27-10-12-29(13-11-27)33-9-7-6-8-31(33)21-37/h6-20,23,25H,22H2,1-5H3,(H,38,40)/t25-/m0/s1.
What are the key properties of 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide?
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 71074979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).