About 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 54765285) has the molecular formula C33H32ClF3N2O4
and a molecular weight of 613.08 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 54765285 |
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| Molecular Formula | C33H32ClF3N2O4 |
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| Molecular Weight | 613.08 g/mol |
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| Exact Mass | 612.20 |
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| IUPAC Name | 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid |
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| SMILES | CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C33H32ClF3N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m0/s1 |
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| InChIKey | NMYGSMGORGHTCL-QHCPKHFHSA-N |
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| XLogP | 8.13 |
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| TPSA | 88.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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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 | 613.08 |
| LogP ≤ 5 | 8.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (CID 54765285) is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is NMYGSMGORGHTCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32ClF3N2O4/c1-2-3-4-6-23(17-21-9-11-22(12-10-21)32(43)38-16-15-30(40)41)31(42)29-19-24-18-26(34)13-14-28(24)39(29)27-8-5-7-25(20-27)33(35,36)37/h5,7-14,18-20,23H,2-4,6,15-17H2,1H3,(H,38,43)(H,40,41)/t23-/m0/s1.
What are the key properties of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 613.08 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 54765285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).