About tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 144948574) has the molecular formula C36H37BrN2O3
and a molecular weight of 625.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate |
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| PubChem CID | 144948574 |
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| Molecular Formula | C36H37BrN2O3 |
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| Molecular Weight | 625.61 g/mol |
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| Exact Mass | 624.20 |
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| IUPAC Name | tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(O)NCc3ccccc3Br)cc12 |
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| InChI | InChI=1S/C36H37BrN2O3/c1-23-24(2)39(33-19-18-27(20-31(23)33)34(40)38-21-28-10-6-9-13-32(28)37)22-25-14-16-26(17-15-25)29-11-7-8-12-30(29)35(41)42-36(3,4)5/h6-20,34,38,40H,21-22H2,1-5H3 |
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| InChIKey | BLALBXBPOLFMFE-UHFFFAOYSA-N |
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| XLogP | 8.47 |
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| TPSA | 63.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 625.61 |
| LogP ≤ 5 | 8.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 144948574) is tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(O)NCc3ccccc3Br)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is BLALBXBPOLFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrN2O3/c1-23-24(2)39(33-19-18-27(20-31(23)33)34(40)38-21-28-10-6-9-13-32(28)37)22-25-14-16-26(17-15-25)29-11-7-8-12-30(29)35(41)42-36(3,4)5/h6-20,34,38,40H,21-22H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 625.61 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(2-bromophenyl)methylamino]-hydroxymethyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 144948574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).