About tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate
tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71099386) has the molecular formula C37H38N2O5S
and a molecular weight of 622.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate |
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| PubChem CID | 71099386 |
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| Molecular Formula | C37H38N2O5S |
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| Molecular Weight | 622.79 g/mol |
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| Exact Mass | 622.25 |
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| IUPAC Name | tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc12 |
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| InChI | InChI=1S/C37H38N2O5S/c1-24-25(2)39(23-26-14-16-28(17-15-26)31-12-7-8-13-32(31)36(41)44-37(3,4)5)34-19-18-29(21-33(24)34)35(40)38-22-27-10-9-11-30(20-27)45(6,42)43/h7-21H,22-23H2,1-6H3,(H,38,40) |
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| InChIKey | VXRVOEHTEXYZEG-UHFFFAOYSA-N |
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| XLogP | 7.26 |
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| TPSA | 94.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.79 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 71099386) is tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VXRVOEHTEXYZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5S/c1-24-25(2)39(23-26-14-16-28(17-15-26)31-12-7-8-13-32(31)36(41)44-37(3,4)5)34-19-18-29(21-33(24)34)35(40)38-22-27-10-9-11-30(20-27)45(6,42)43/h7-21H,22-23H2,1-6H3,(H,38,40).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 622.79 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).