About 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid
2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid (PubChem CID 71090030) has the molecular formula C36H36BrN3O3
and a molecular weight of 638.61 g/mol. Its IUPAC name is 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid |
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| PubChem CID | 71090030 |
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| Molecular Formula | C36H36BrN3O3 |
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| Molecular Weight | 638.61 g/mol |
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| Exact Mass | 637.19 |
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| IUPAC Name | 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3cc(C(C)(C)C)ccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Br)cn3)cc12 |
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| InChI | InChI=1S/C36H36BrN3O3/c1-21-23(3)40(33-16-11-26(17-30(21)33)34(41)39-22(2)32-15-13-28(37)19-38-32)20-24-7-9-25(10-8-24)31-18-27(36(4,5)6)12-14-29(31)35(42)43/h7-19,22H,20H2,1-6H3,(H,39,41)(H,42,43) |
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| InChIKey | VDJVZEXINQCESF-UHFFFAOYSA-N |
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| XLogP | 8.62 |
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| TPSA | 84.22 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.61 |
| LogP ≤ 5 | 8.62 |
| 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 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?
The IUPAC name of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid (CID 71090030) is 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid.
What is the SMILES notation for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?
The canonical SMILES for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid is Cc1c(C)n(Cc2ccc(-c3cc(C(C)(C)C)ccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Br)cn3)cc12.
What is the InChIKey of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?
The InChIKey is VDJVZEXINQCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O3/c1-21-23(3)40(33-16-11-26(17-30(21)33)34(41)39-22(2)32-15-13-28(37)19-38-32)20-24-7-9-25(10-8-24)31-18-27(36(4,5)6)12-14-29(31)35(42)43/h7-19,22H,20H2,1-6H3,(H,39,41)(H,42,43).
What are the key properties of 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid?
2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid has a molecular weight of 638.61 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(5-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-4-tert-butylbenzoic acid is sourced from PubChem (CID 71090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).