About (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075443) has the molecular formula C29H29ClN2O4
and a molecular weight of 505.01 g/mol. Its IUPAC name is (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid |
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| PubChem CID | 71075443 |
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| Molecular Formula | C29H29ClN2O4 |
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| Molecular Weight | 505.01 g/mol |
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| Exact Mass | 504.18 |
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| IUPAC Name | (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid |
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| SMILES | Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc12 |
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| InChI | InChI=1S/C29H29ClN2O4/c1-17-19(3)32(16-21-6-5-7-25(14-21)36-20(4)29(34)35)27-13-10-23(15-26(17)27)28(33)31-18(2)22-8-11-24(30)12-9-22/h5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t18-,20-/m0/s1 |
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| InChIKey | VZZHOSJIJJVZJT-ICSRJNTNSA-N |
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| XLogP | 6.30 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.01 |
| LogP ≤ 5 | 6.30 |
| 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 (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 71075443) is (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc12.
What is the InChIKey of (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is VZZHOSJIJJVZJT-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-17-19(3)32(16-21-6-5-7-25(14-21)36-20(4)29(34)35)27-13-10-23(15-26(17)27)28(33)31-18(2)22-8-11-24(30)12-9-22/h5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 505.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).