About 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid (PubChem CID 71075744) has the molecular formula C29H28BrClN2O4
and a molecular weight of 583.91 g/mol. Its IUPAC name is 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid.
Molecular Properties
| Compound Name | 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid |
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| PubChem CID | 71075744 |
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| Molecular Formula | C29H28BrClN2O4 |
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| Molecular Weight | 583.91 g/mol |
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| Exact Mass | 582.09 |
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| IUPAC Name | 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid |
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| SMILES | Cc1c(C)n(Cc2cc(OC(C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12 |
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| InChI | InChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-22-13-24(10-11-26(22)31)37-19(4)29(35)36)27-12-7-21(14-25(16)27)28(34)32-17(2)20-5-8-23(30)9-6-20/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)/t17-,19?/m0/s1 |
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| InChIKey | HXJBOSQWCBRBJK-KKFHFHRHSA-N |
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| XLogP | 7.07 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.91 |
| LogP ≤ 5 | 7.07 |
| 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-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The IUPAC name of 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid (CID 71075744) is 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid is Cc1c(C)n(Cc2cc(OC(C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.
What is the InChIKey of 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The InChIKey is HXJBOSQWCBRBJK-KKFHFHRHSA-N. The full InChI is InChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-22-13-24(10-11-26(22)31)37-19(4)29(35)36)27-12-7-21(14-25(16)27)28(34)32-17(2)20-5-8-23(30)9-6-20/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)/t17-,19?/m0/s1.
What are the key properties of 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid has a molecular weight of 583.91 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid is sourced from PubChem (CID 71075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).